9831622
    alatis_output_mol

 93 96  0     1  0  0  0  0  0999 V2000
   -0.0928    4.6021    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6198    1.6036   -2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -3.6467   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064    1.3655    2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402   -2.7595    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    3.3808   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666    0.3545   -1.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8103   -2.2371    0.1010 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9929    1.0661    1.0148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7769   -1.3720    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9405    1.3369   -0.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8067    0.2106   -0.3856 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4984   -1.6582   -0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2991    1.0895    0.6359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6545   -1.0117    0.5204 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9645   -0.3310   -1.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3824   -0.7658   -0.7277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3323   -0.9666    1.2857 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5680    0.6183   -0.2780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8427   -0.3015    0.3015 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1876    0.0777    0.1603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3300   -0.2178    0.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0777    0.2651    0.1631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9895    0.1574    0.2038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1625   -0.7136    0.3320 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8383   -0.0862    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3558    2.5638    0.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    1.4416   -3.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -4.2704    0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1138    2.2713    3.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -3.6825    0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    3.1846   -1.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9445    1.3863    0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -1.6824   -1.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225    2.0721    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7325   -1.0705    1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823   -1.4279   -1.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1328   -0.9752   -1.9187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1232   -2.2198    1.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    1.8786    0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4267    1.4536   -0.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2879    0.5373    1.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    0.4509   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110   -1.4158   -0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020   -1.0648   -0.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -0.5371    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    0.6693   -0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899    0.3765   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534    5.2434    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    5.1594   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    4.3075    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3315    2.5002   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6185    1.7426   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -3.6376   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -4.2511   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    0.4548    2.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3214    1.8172    2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281   -3.0759    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -2.7832   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4631   -0.5299   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -2.2522    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220    2.0181    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104   -1.4199    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    1.4661   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7189    0.1257   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -2.2711   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    1.2158    1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7012   -1.9289   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9769    0.4773   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3298   -1.7267   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3653   -0.2080    2.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    0.8305   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986   -0.3199   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180   -0.8251    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -0.2164    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0218   -0.1709    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    0.1038    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107   -1.5822   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -0.1113    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    2.8019    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680    2.2467   -3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695   -5.1667    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.4456    3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -4.5570    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0893    1.5687    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -2.6092   -2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3162    1.9610   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5592   -1.0879    0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479   -2.1595   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0278   -1.2502   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0827   -2.9114    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.7144    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029    1.8349   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7 60  1  0  0  0  0
  8  3  1  0  0  0  0
  8 61  1  0  0  0  0
  9  4  1  0  0  0  0
  9 62  1  0  0  0  0
 10  5  1  0  0  0  0
 10 63  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 64  1  0  0  0  0
 12  7  1  0  0  0  0
 12 65  1  0  0  0  0
 13  8  1  0  0  0  0
 13 66  1  0  0  0  0
 14 67  1  0  0  0  0
 15 12  1  0  0  0  0
 15 68  1  0  0  0  0
 16 17  1  0  0  0  0
 16 69  1  0  0  0  0
 17 23  1  0  0  0  0
 17 70  1  0  0  0  0
 18 15  1  0  0  0  0
 18 71  1  0  0  0  0
 19 26  1  0  0  0  0
 19 72  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 73  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 21 74  1  0  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
 22 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 77  1  0  0  0  0
 25 18  1  0  0  0  0
 25 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27  6  1  0  0  0  0
 27 11  1  0  0  0  0
 27 80  1  0  0  0  0
 28  2  1  0  0  0  0
 28 81  1  0  0  0  0
 29  3  1  0  0  0  0
 29 82  1  0  0  0  0
 30  4  1  0  0  0  0
 30 83  1  0  0  0  0
 31  5  1  0  0  0  0
 31 84  1  0  0  0  0
 32  6  2  0  0  0  0
 33 12  1  0  0  0  0
 33 85  1  0  0  0  0
 34 13  1  0  0  0  0
 34 86  1  0  0  0  0
 35 14  1  0  0  0  0
 35 87  1  0  0  0  0
 36 15  1  0  0  0  0
 36 88  1  0  0  0  0
 37 16  1  0  0  0  0
 37 89  1  0  0  0  0
 38 17  1  0  0  0  0
 38 90  1  0  0  0  0
 39 18  1  0  0  0  0
 39 91  1  0  0  0  0
 40 19  1  0  0  0  0
 40 92  1  0  0  0  0
 41 23  1  0  0  0  0
 41 93  1  0  0  0  0
 42  9  1  0  0  0  0
 42 23  1  0  0  0  0
 43  7  1  0  0  0  0
 43 25  1  0  0  0  0
 44  8  1  0  0  0  0
 44 26  1  0  0  0  0
 45 10  1  0  0  0  0
 45 24  1  0  0  0  0
 46 20  1  0  0  0  0
 46 25  1  0  0  0  0
 47 21  1  0  0  0  0
 47 26  1  0  0  0  0
 48 22  1  0  0  0  0
 48 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9831622

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
4
16
7
17
9
5
12
18
15
11
20
6
21
13
3
10
14
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
62
1 -0.56
10 -0.56
11 -0.68
12 -0.68
13 -0.68
14 -0.68
15 -0.68
16 -0.68
17 -0.68
18 -0.68
19 -0.68
2 -0.56
20 -0.68
21 -0.57
22 -0.73
23 0.3
24 0.28
25 0.28
26 0.28
27 0.56
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.56
32 0.28
33 0.28
34 0.56
35 0.28
36 0.28
37 0.28
38 0.28
39 0.28
4 -0.56
40 0.28
41 0.28
42 0.28
43 0.28
44 0.56
45 0.28
46 0.28
47 0.57
48 0.06
5 -0.56
6 -0.68
66 0.37
7 -0.56
73 0.4
75 0.4
76 0.4
8 -0.68
81 0.4
82 0.4
83 0.4
84 0.4
85 0.4
86 0.4
87 0.4
88 0.4
9 -0.68
92 0.4
93 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
16.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
39
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 15 acceptor
1 15 donor
1 16 acceptor
1 16 donor
1 17 acceptor
1 17 donor
1 18 acceptor
1 18 donor
1 19 acceptor
1 19 donor
1 2 acceptor
1 20 acceptor
1 20 donor
1 21 acceptor
1 22 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 10 33 36 37 42 44 rings
6 2 23 24 26 27 28 rings
6 4 25 29 30 31 32 rings
6 7 34 35 39 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
009604C600000001

> <PUBCHEM_MMFF94_ENERGY>
140.1384

> <PUBCHEM_FEATURE_SELFOVERLAP>
198.271

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18113056035055889149
11135926 11 18413100676116237783
11146851 88 18334859437215297629
12144603 126 15719114673709108682
12373685 5 16008468724404651864
12664476 115 18060416920566531024
12758862 56 18261673787334192641
12838862 33 18337659880551810123
13617811 41 18334863814425490444
13811026 1 18410012130425265808
14117953 113 18411139147065907812
14118638 360 18342740663411472187
15064986 266 18268433439009090101
15131766 46 15624229122677676016
15461852 350 17240203222801776829
15840311 113 17846499270797070184
16087824 20 18337675222787245957
19841028 212 17968657116402064554
24771293 8 18201446852844058481
24771750 20 17899428755346430165
249057 3 18409731798189456727
3383291 50 18409733993324369211
4461854 278 17918280873972661191
4625314 4 18060698416142397630
6081469 158 18411420605000132772
6201320 215 15792277199839760789
6523845 18 11312056526284927065

> <PUBCHEM_SHAPE_MULTIPOLES>
859.58
32.22
3.83
1.74
1.45
0.22
0.18
0.03
-0.63
-0.76
-0.29
0.01
0.63
4.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
1780.683

> <PUBCHEM_SHAPE_VOLUME>
477.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

