80353
 OpenBabel05082101303D

 42 42  0  0  0  0  0  0  0  0999 V2000
    2.4114   -0.2947    0.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577    0.5821   -1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    0.1097    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    1.6462    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -0.6079   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    2.2738    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -2.1266   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849    2.4468   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -2.5305    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    2.2286   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530   -2.3084   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    0.7771   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -1.6052    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329   -0.1281    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    0.0081   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.4710    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -0.2044    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    2.0218   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    2.0390    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.4557   -1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012   -0.2056   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    3.2773    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802    1.7265    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -2.5406   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -2.5943   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    1.8255   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    3.4811   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -2.0286    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502   -3.6023    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    2.8339   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0152    2.6092    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -3.2934   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -1.7732   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669    0.3670   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    0.7893   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -2.1373    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948   -1.6870   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -0.0372    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    0.2106    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -1.5553    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    0.0288    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -0.2280   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80353

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
42
26
24
35
108
124
74
10
127
55
29
84
88
33
57
112
90
79
2
110
17
92
38
4
36
39
75
82
104
118
51
96
32
72
14
34
58
67
98
134
54
107
53
125
94
52
62
86
115
114
45
121
6
78
132
105
73
27
68
66
119
87
9
76
7
80
81
63
131
106
56
48
83
13
122
5
99
40
43
128
22
93
30
129
20
97
28
65
89
133
41
49
120
21
47
100
25
31
95
109
91
18
15
123
16
59
11
77
44
85
126
46
101
70
71
135
117
116
102
103
64
12
130
3
113
69
111
8
60
23
37
61
50

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
15 0.66
16 0.06
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000139E10000002A

>  <PUBCHEM_MMFF94_ENERGY>
33.8712

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18409729560369194123
10493431 412 18198915703920458657
10759866 29 18113624447922477702
108231 29 18273492381628047800
11132069 177 18342739619734360530
12011746 2 18411130330057114333
12054548 360 18194690494944891436
12716301 132 18267846363691364240
13140716 1 18268713977392578737
1420 336 18194959875620646755
14251745 187 18271800198888544419
16945 1 18412257333174452681
17357779 13 18198042850500937623
20233049 118 18408881867116584518
21130352 189 18195525028565256147
21160774 45 18410007706909884749
21634736 98 18189904290943837524
2334 1 18051971721196217081
23402539 116 18341606023088030486
23419403 2 17273959415011297048
23557571 272 18270971249490711364
23559900 14 18272651208989887178
23590187 152 18411697647770722667
2748010 2 18196078066029544393
2897 32 16825873959880758125
3286 77 16772388637660086867
57483677 51 18050283665889208547
58051976 378 18267582403660260916
81228 2 18340222855151652602
8809292 202 18410854369359553513

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.38
3.15
0.93
4.84
0.02
0.03
0.49
0.04
-2.53
0.12
0.1
-0.09
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.279

>  <PUBCHEM_SHAPE_VOLUME>
193.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
