61834
  -OEChem-09042103223D

 34 34  0     1  0  0  0  0  0999 V2000
    2.0858   -0.6276    0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -2.3981    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    0.2268   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    1.1566    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    0.6644    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    0.7051   -0.2815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1123   -0.2457   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    0.1894    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    1.6529    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -0.6765   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    1.0415   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -1.1945    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9951   -0.2120    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.2823   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    0.2220   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.8026    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    1.1624    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    2.1808   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.6481    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959    1.6980   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175    0.6429   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -1.2736    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -0.2626   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6732    1.2324   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5530    0.1638    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    1.8412    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    2.6149   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793   -1.7218   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067   -0.6383   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1180    1.6986   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0613   -0.2687    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1894    0.8217   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7834   -0.8436   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -0.7174   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  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 11  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 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61834

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 -0.29
12 0.71
14 -0.14
2 -0.57
30 0.15
34 0.15
6 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
3 3 4 5 hydrophobe
3 7 8 10 hydrophobe
6 1 6 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F18A00000001

> <PUBCHEM_MMFF94_ENERGY>
12.7977

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17917998291363294769
11287383 113 17458628960149379225
11858739 19 18412823556531289727
12107183 9 17766004891746798105
13167823 11 18272087219079601399
13533116 47 18342457028203510963
13836976 161 18335708269193072390
14123238 8 18273497888266309085
1420 363 17603308168052644825
14251717 144 18409167697380089410
14573314 32 17894906305091097373
15242433 33 18412544340422592007
15477762 27 18408042884263444484
17834072 33 18342174488206591109
19427546 62 18190181385285871684
200 152 18344144791721853009
20279233 1 17458069265485737024
20645477 70 18408885101037320702
21267235 1 18341900658440589438
220451 1 18271812354331729431
22224240 67 18339070606053245072
22485316 2 18411980282314743781
23402539 116 17632574964387430685
23532345 1 18335987579068941736
23536379 177 18411700976887471897
23557571 272 17312814966157483517
2871803 45 18040715835736442002
3014965 18 18335695002097396335
33824 294 18334856117485185154
351380 3 17989204854547638895
4214541 1 18411419480161916741
42630746 31 18412261757724126976
42788 4 18411982477517948069
465052 167 18201725050085515127
522135 26 18410292514701907324
5374978 207 17132112446282653961
57483677 66 18342174492781230807
6025842 7 18408325514512459532

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
14.6
1.54
0.65
23.62
0.54
-0.01
2.84
-0.27
-2.38
0.12
0.07
-0.02
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.176

> <PUBCHEM_SHAPE_VOLUME>
167.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$