61834
 OpenBabel05082101303D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -2.4634   -0.1569    1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8340    1.1665   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.9031   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    0.1008    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    1.9180   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -0.8898    1.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5388    1.2264    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.2613   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -1.8883    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -0.3739   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098   -1.2484   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317    0.3375   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625   -1.1615    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -0.1947   -1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544    0.2876   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    1.5216   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    0.7919    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.4727    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    2.4794   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    2.6455    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -1.4460    2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    0.7427    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    2.0114    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    0.7946   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319   -0.5484   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -2.7357    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -2.2881   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    0.3978   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -1.0460   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234   -1.6654   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292   -0.5052    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -1.8681    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -1.7350    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    0.2523   -2.2635 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  1  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>
0000F18A0000006E

>  <PUBCHEM_MMFF94_ENERGY>
28.2628

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.464

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18059566997128817647
10366900 7 15267347319061474494
10922049 32 18408608063405021795
10922523 26 18410014372477601588
11458722 120 18262518074466674296
11715629 250 13840261541911883198
12186901 62 15357972330854151471
12592029 89 18342746182713829779
12815109 37 18413385424326947576
12932764 1 17771921681395747584
13296908 3 18262521515099195920
13549 16 18410009914259259216
13693222 15 11959738170068501892
13897977 13 8790893994456226958
14577589 140 18342746229567651284
14787075 74 9582931567801473341
17834072 14 16128647561697733514
18186145 218 16732979851729100940
18511873 20 18342177769155631221
20528008 55 14836400328960082206
20645477 70 18413111675838134196
20653085 51 18338515352180044897
21069387 34 17917141801284492132
21665056 4 18409447028773026111
22485316 2 18411701006783392208
22802520 49 17822290248971443340
23402539 116 16702302322084265577
23559900 14 16988842796219203336
25610 137 8646772187835514597
347723 3 16988562369235624761
57005193 9 17775282729691469582
74978 22 18338797939363218744
9882013 296 11095880480127866684

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.17
1.69
1.25
5.87
0.03
-0.01
-0.68
-0.71
0.18
0
-0.36
-0.28
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
540.631

>  <PUBCHEM_SHAPE_VOLUME>
164.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
