70694
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.7112   -1.3716    0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.1892   -1.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848    0.6017    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -0.2366   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    0.3038    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338    0.0792   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.1610    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    0.7621   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -0.6417   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    1.2175   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1208    1.5158   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -1.0921   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    1.2122    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    0.4337    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    1.6689    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2302   -1.3013    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -0.0948   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    0.6021   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    0.9365    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787   -0.5988   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037   -0.0979    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -1.8504    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -1.4218    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.7795   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449    1.4675   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -1.3757   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -0.6839    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    2.2328   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    0.5744   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407    2.2323    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6826    1.7471   -1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2024    1.6712   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.1972    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713    1.7291    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539    1.7289    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70694

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
7 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
4 3 4 5 6 hydrophobe

>  <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>
000114260000003C

>  <PUBCHEM_MMFF94_ENERGY>
9.3868

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 15913329112972290408
12006461 19 10591753282069581229
124424 183 12251899326265272151
12596602 18 14056726759363979973
12616999 72 16917068815461057351
12714333 28 18059853969605423817
13675066 3 11891330980251567751
14251718 22 18343578552245216463
14366163 111 17561367266297648409
14897335 6 18408325505696002770
15061688 2 18335140912065297154
15501527 24 17060335249316565837
15885798 251 11746927681559158830
17804303 29 8790886280916282163
17834072 32 17896613958133989140
17959699 21 18337955572034171145
18511873 20 13118006621016620845
19782 4 18335701667332686752
20231682 184 18411706486639487782
20388580 30 12535343519479063498
20605781 2 18409449189431297617
20621476 21 13038610929995223973
20724930 31 9871753477425306892
20724930 37 17967811648205452088
20767249 442 18342176704673492608
20871999 31 17988633138972440879
21150785 3 18410001140965095445
23402539 116 18261105305209400005
23402655 69 18273496745620405021
23557571 272 18190482586868167731
23559900 14 18334019363398552210
23590187 173 18410008823379913560
23590187 198 12540699236708283729
328317 168 18410013264333626689
351380 180 18335137609430878648
42 15 8142083165542842301
465052 167 9439399159622276289
548570 60 17967814959403957557
58051976 378 17275108318705038702
83771 10 10952056636657936810
94968 8 11600006535740935700

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.92
1.54
1.1
4.05
0.02
0.03
6.87
0.66
-0.36
0.03
-0.44
-0.09
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.103

>  <PUBCHEM_SHAPE_VOLUME>
162.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
