18955245
 OpenBabel05082101323D

 42 43  0  0  1  0  0  0  0  0999 V2000
    0.9580    0.2440   -0.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -1.9274   -0.5848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    0.5005    0.6103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8242   -0.8515    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528   -0.2529   -1.0126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3253    0.8436   -0.6886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3096    1.5028    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.2763   -1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    0.9854   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    0.5322    1.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -2.0402    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -1.3599    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    1.0299   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    0.3691   -0.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2870   -1.0660    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.2140    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -0.9337   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    1.9279   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    2.5363    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    1.4913    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.5185   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.0553   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043    0.7128   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    1.7411   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -0.2112    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    1.5344    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    0.2867    2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -2.2960    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -2.9268   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -1.8860   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -1.7268    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.6056    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4364   -2.1895    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    1.2020    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9829    2.0146   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    0.3201   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.1260    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -1.4383    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2755    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.7810    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    2.2324    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -2.8190   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  6  0  0  0
  6  8  1  0  0  0  0
  6 18  1  6  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  6  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18955245

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
13 0.28
15 0.28
2 -0.68
42 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 2 donor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
01213BED0000003D

>  <PUBCHEM_MMFF94_ENERGY>
73.1567

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

>  <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18411410726786225266
12173636 292 18409728426471551741
12382932 28 18408322185765085816
12423570 1 10902841865429243261
12500047 106 18410847780985365736
12592029 89 17896315814441495427
12932764 1 17418091040117040936
13024252 1 13767919131323153757
13296908 3 18186525401664762754
14144814 61 18411983550869375448
15309172 13 16271935934235887996
15375358 24 18335691746169177692
15775835 57 17385997356369160696
16945 1 18194693776558024151
18186145 218 18339080376375745612
200 152 18060127760969862748
20279233 1 17967526866114479452
20645477 56 18113613482533802965
21524375 3 17555182350346811665
23402539 116 18412818102028598357
23559900 14 18343294856480497240
2748010 2 18335713710289291487
296302 2 18409443700415516644
369184 2 18202566180875788549
69090 78 18187356628007289965
9709674 26 18412265038652172238

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.25
1.76
1.39
6.46
0.74
-0.12
-0.5
-0.49
-0.02
-0.11
-0.71
-0.1
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
650.576

>  <PUBCHEM_SHAPE_VOLUME>
190.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
