77756
 OpenBabel05082101303D

 28 28  0  0  0  0  0  0  0  0999 V2000
   -0.1393   -0.9581    1.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741    1.7736    0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -2.0635   -0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -0.4159    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -0.0679   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -1.2599    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    0.8078   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -0.4587    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    0.8997    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -1.3557    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    1.3857   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.8697   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    0.5010   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    2.0815   -0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -1.0378    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    0.4516    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -0.9986   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    0.3988   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156    0.3124    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    1.7667    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    1.0115   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -2.4225    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.4523   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -1.5584   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    0.8794   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    1.3385   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    3.0279   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    2.2664    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77756

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
75
96
100
116
136
121
132
56
68
89
119
90
70
138
16
126
64
97
134
92
111
38
106
105
137
76
35
87
39
53
99
117
102
81
12
46
73
79
18
131
71
94
48
85
128
93
125
113
129
74
20
78
95
11
52
59
91
4
98
114
58
110
61
54
72
120
69
47
60
62
130
82
22
65
28
3
123
84
40
27
139
17
36
43
86
118
31
107
37
127
77
41
30
135
7
109
49
25
44
104
124
108
2
21
6
122
101
133
23
83
5
14
57
55
88
51
115
32
8
13
33
103
45
80
19
34
15
9
112
24
67
29
63
10
42
66
26
50

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.28
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 0.06
6 0.66
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00012FBC00000060

>  <PUBCHEM_MMFF94_ENERGY>
58.6502

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18334857173524672991
11206711 2 18264784181127438092
11471102 20 18408603647434862460
116883 192 17984991392566518214
12654215 9 18408884057523577192
13380536 243 17917992793203944511
13549 16 18343585122796235767
14911166 2 18411984650016928566
14993402 34 18273497870817414639
15279308 100 18412260679159828047
15775835 57 18334857225438762149
16945 1 18410300202819883394
17844478 74 17822588208111510667
18186145 218 17967248689345760383
18619055 16 18411984675939745486
20201158 50 18411421713185831366
20233049 118 18334572430046396588
22802520 49 18336834189899608848
22926399 65 18260831543914961556
231179 274 17603857876147216901
23402539 116 18343292648281712254
23402655 69 18412824668595646413
23559900 14 18341336695392097764
25 1 18187364328672953891
2748010 2 18051139386672850536
3060560 45 18200863007684864191
353137 74 18261394420917307256
528886 8 18340486763496039450
549884 4 18336819892127534153
63268167 104 18411705425750819753
7832392 63 18341325703826573055

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.92
2
0.88
3.46
0.29
-0.02
0.64
1.7
-0.05
0.06
0.05
-0.07
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.319

>  <PUBCHEM_SHAPE_VOLUME>
156.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
