61085
 OpenBabel05082101303D

 42 41  0  0  1  0  0  0  0  0999 V2000
    2.7603   -0.1512    0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    1.7447   -0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954   -0.4672   -0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0277   -1.5212    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477   -0.7647    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -1.1495   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -0.2749   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    0.2786   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    0.1595    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    0.5774    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    0.0887    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097    0.6834    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8016    1.8520    0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0699   -0.1740   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970   -1.4320    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    0.5504   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427    0.4925    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -1.6656    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -2.4877   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -1.7406   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.8813    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -1.1068   -1.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1088   -1.9696    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691    0.0509   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964    0.5063   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -1.2012   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.2472    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.3832   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7998    0.0533    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    0.9819    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137    0.4490    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701    1.7870    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8340    2.0704    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797    2.6959    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0841    0.1456   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -1.1092   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533   -1.8783    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -1.8286   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -1.7854    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    0.1270    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895    1.6416   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960    0.2483   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  7  1  0  0  0  0
  3 17  1  1  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  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61085

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.06
12 0.66
13 0.14
14 -0.3
2 -0.57
35 0.15
36 0.15
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 11 15 16 hydrophobe
3 3 4 5 hydrophobe
3 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000EE9D00000044

>  <PUBCHEM_MMFF94_ENERGY>
22.9859

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.61

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18201714072122647961
117890 112 18343584031679363873
12236239 1 18342736308177555290
12596602 18 17676493878010993737
13167372 99 18340207401416619096
13533116 47 18201718402077819722
13740256 8 11169922688654303553
14123238 8 9871752398787193906
1420 363 14201397179346873754
14251718 22 8430315736296345674
14251752 14 17060618871660659260
14251764 18 18408603681905526503
14350574 20 11815892371306009863
14729087 3 18130784564356906392
15048467 5 18408322185559390033
15183329 4 18411981351497856553
15537594 2 14996278141105913337
15716309 27 8790887393439347293
17834072 8 17418376904465802184
17834076 25 18413107273275213299
18006028 8 12829206685801182487
187816 3 13758075203651252831
19489759 90 17775286075666035227
20279233 1 13038914377960563142
20281389 69 18410291406732512809
20621476 66 18411986857614645233
20645477 70 10951787274048559892
21054139 6 10231754470411168036
212847 35 18342738533387398024
23035841 295 7853574617175874121
23218964 4 18412544305962587842
23402539 116 17917424333192428781
23536379 177 18412824681185188195
23590187 156 16702297966881561895
2767999 5 17632858616210771641
2838139 119 18060133224627699329
300161 21 16916780825736168594
351380 3 11025798712653620609
42788 4 18412825793797813603
5104073 3 17822851025940367384
54446538 1 18413669128043973481
59755656 215 17846226523151609830
59755656 520 18408879651251654751
7062679 6 18411143523864753577

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
17.11
1.47
0.97
1.79
0.21
-0.28
5.01
1.98
-0.55
0.18
-0.3
0
-1.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
594.807

>  <PUBCHEM_SHAPE_VOLUME>
199.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
