39801
 OpenBabel05082101303D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.3651    0.2150    0.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -1.7435   -0.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    1.7118    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    2.2231    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.4195    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    1.1792    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    0.6412   -0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279    1.6096   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -0.6212   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    0.5582   -1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352   -1.1956   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -2.4027    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -1.0637    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.5310    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    2.4843    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    1.5276    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    3.1280    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    2.5307   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    0.1189    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -0.4087    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    0.2409   -0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.9573    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    0.9627   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    1.4416   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502    1.8837   -1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151    2.5125   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055   -0.3809   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -1.3664   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    0.9615   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -0.3235   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -0.5864    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -2.7616    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   -3.0488    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254   -1.5187    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -2.5560    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -0.8910    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
39801

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
155
94
40
26
44
54
79
151
144
2
117
130
64
63
18
61
105
99
8
72
32
102
118
21
35
67
127
147
16
53
13
51
37
84
116
59
87
136
89
75
95
15
38
66
4
71
25
96
39
142
43
77
19
112
149
81
6
34
110
30
85
126
10
113
159
90
20
74
148
120
73
42
23
14
100
121
12
17
119
7
150
156
104
28
101
131
27
29
58
48
128
5
135
106
141
55
108
78
22
82
143
45
76
129
52
31
154
68
3
33
56
62
88
146
140
93
134
46
139
98
47
49
103
60
50
92
137
86
125
115
124
138
36
123
69
109
57
152
11
145
111
107
70
65
91
83
97
9
157
153
24
114
133
80
41
132
158
122

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
11 -0.29
12 -0.3
13 0.66
14 0.06
2 -0.57
31 0.15
32 0.15
33 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 2 acceptor

>  <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>
00009B790000005E

>  <PUBCHEM_MMFF94_ENERGY>
11.7302

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 11747230047467670550
11543360 7 17458354035018907356
12006461 19 18340768238451650937
122479 349 9367337137683893732
12596602 18 15984818272325765058
12633257 1 17774734142103606015
12892183 10 13254785841905987644
13103583 49 17560816428162564203
13533116 47 17843682403642708867
14123255 352 10159695776655429394
14123255 52 8790588317829127916
14251710 61 18410575093263660501
14251731 5 18410856559703314014
14251751 18 18260260816277096154
14251764 30 17822872969065621179
14252887 29 18270673294112816424
14957384 54 9943513082337316662
15239191 94 18413671330982030997
18915474 69 18040159517428719054
19766037 51 18261117412833055081
19782 4 8574429803190604036
20281475 54 18411984662881179516
20403669 9 18413673500035844479
20645477 70 18198041746525849141
20871998 22 18340762736329993713
21713013 43 17894346661697971932
231179 274 8070018987520646252
23403322 49 18409165476417728278
23557571 272 17895737582583744868
23590187 135 18408035213314625938
23590187 32 8718534030662888294
23590187 39 18261397809751836611
328317 168 8358260311222118665
4259306 186 18335417980363487735
5352402 22 17917437539752666390
548570 60 8718830864152577143
7062679 13 18408040723257084891

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.45
2.54
1.28
0.57
0.31
-0.15
9.26
0.67
0.47
-0.5
-0.43
0
0.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.495

>  <PUBCHEM_SHAPE_VOLUME>
174.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
