70153
 OpenBabel05082101303D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -2.2681   -1.3719    0.5981 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.6329   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    2.2411    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094    0.4492    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    1.3212    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -0.0599   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    0.8790   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -1.2630    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    0.0516   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491   -1.7935   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    0.3048   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -0.7091   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471   -1.6822    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207    1.3330   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    2.4189   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    3.1411   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    2.5797    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    0.7496    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -0.3680    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    0.4606    1.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    1.8625    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    0.7444   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -0.3419   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    1.7622   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137    0.2873   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -0.9804    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -2.0638    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3223   -1.0264   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -2.6524    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412   -2.1167   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061    1.1631   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6627   -0.7240   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -2.5605    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  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  2  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70153

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
11 -0.15
12 -0.15
13 -0.11
31 0.15
32 0.15
33 0.15
7 0.18
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
5 1 9 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0001120900000009

>  <PUBCHEM_MMFF94_ENERGY>
4.3992

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 17676758778281517254
11128504 68 15430039867931260750
11458722 379 18187364311445787579
12186901 62 17240750779903567893
12363563 72 18342466928208350308
12555020 224 18410001161817803263
12596602 18 15195273240528056254
13533116 47 18199186372811524315
13955234 65 18054229009746700192
14123255 352 9511458909907580634
1420 369 18272371945399380486
14251710 61 18411419509962456546
14251731 8 18334010554098491517
14251732 14 15357990018030649883
14252887 29 18341886450541334952
14341114 328 14333402376662126218
14866123 147 18124881157715482297
15352361 1 18411700959269979974
17834072 8 18260540105072943381
17834074 16 18261389013695737531
17870717 6 18114183012503442855
1798214 20 18333726897473586178
1798214 55 8718825388485986530
193927 3 18272379642028117870
19784866 240 18411144618938619044
20112054 13 10375863078928935720
20281475 54 18410299141673265537
20325693 3 16950280707156082055
20374829 77 18261386732952039274
20388580 30 18335425681683104084
20403669 9 18341898459217172766
204376 136 8214145152905475009
20621476 51 17773022283935220191
20645477 70 18336259162471842244
20671657 53 18411423929252241240
20871999 31 17968096374409342620
21499 59 10953733413296897889
21713013 43 17822004328481847087
2215653 11 18408876348352660903
22485316 2 18341610485611856713
22926399 37 12035446129693804231
22959321 60 11023827301036945677
23227448 37 8285898178059105378
23403322 49 18409729543152401682
23559900 14 18335413603755116972
27216 239 10375576110156251572
2871803 45 18261391122809652890
3004659 81 18114180822486658230
328317 168 8142084247410416355
351380 3 18342174449605016414
4416823 128 18410855456186797760
4921388 177 16009321997204868331
5352402 22 16630252390441827070
59345606 38 8646766690409192578
76465 3 18130498751710971231
9709674 26 18116714225725276539

>  <PUBCHEM_SHAPE_MULTIPOLES>
271.38
11.09
2.21
0.86
7.54
0.25
0.02
-8.47
-1.52
1.09
0.29
-0.15
0.03
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.674

>  <PUBCHEM_SHAPE_VOLUME>
168.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
