36284
    alatis_output_mol

 24 24  0     1  0  0  0  0  0999 V2000
   -4.6854   -0.3771   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.5074   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406    0.2272   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591    1.2176   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.2375   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.8417    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    0.4166   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7217   -0.1162    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.6949    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757    1.3576    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -1.9053    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.0139    0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721   -1.0966   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -0.9184    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369    0.2978   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -1.0095    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.2935   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    0.9597    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    0.7613   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164    2.0751   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1723    2.0193   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -1.8850    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    0.9766   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.8623    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  1  1  0  0  0  0
  7 23  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10 24  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36284

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
97
88
100
119
53
32
108
60
128
14
106
123
84
61
127
105
118
23
92
122
11
29
96
120
66
103
121
114
21
49
71
129
5
125
3
99
54
86
80
98
94
109
8
85
104
87
113
40
13
117
65
27
82
95
1
116
38
81
91
93
20
46
52
62
89
130
7
111
41
56
19
75
30
107
12
70
73
10
124
63
51
44
126
58
16
57
69
67
18
74
17
115
83
33
2
68
64
59
79
39
37
50
110
4
112
90
77
15
22
28
9
76
25
55
78
72
36
43
26
48
101
34
35
45
102
42
24
31
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
11 -0.01
12 -0.01
2 -0.28
21 0.4
22 0.15
23 0.15
24 0.15
3 -0.57
5 0.28
6 0.06
7 0.6
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
5 2 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00008DBC00000006

> <PUBCHEM_MMFF94_ENERGY>
11.6381

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894631448099709901
11471102 20 18408038511733425716
12162725 195 18413390929905516697
12346645 44 18411699863905269211
12932764 1 17095511903185630026
13380535 76 18408323289350661051
14251717 144 18408881832688229047
14252887 29 7853579049323790724
14325111 11 18410293631161211247
14415576 193 18410858741541289421
14897335 6 18410570721145384082
15775835 57 18410856581167438676
170605 34 18409448072470801227
17802600 8 18410285913305908141
18186145 218 18410294687770664988
190213 19 18131630071660689293
19107657 47 17603858992654090741
20279233 1 16515405153640316139
20281407 28 9079118860111955623
20606313 2 18409728469463390308
20645477 70 18410571743284693478
21524375 3 18409445907701801999
22485316 2 9079115548839785421
23402539 116 18060131033603235828
23402655 69 18342736312514772621
366044 4 18408039632635870674
4990 188 18059866047227442926

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
8.3
1.38
0.66
5.09
0.09
0.01
-1.65
-0.4
-0.38
0.11
0.21
-0.07
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.904

> <PUBCHEM_SHAPE_VOLUME>
136.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

