81006
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -2.1278   -0.2493    0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.8103    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    1.2393   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    0.8117    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766    0.0788   -0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -0.1954   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    0.5657   -1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459   -0.6420    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    1.6183   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409   -1.6717    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    1.0997    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -0.7688    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658   -2.0046    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -1.6921   -1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634    1.7359   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    1.9903    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.3825    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    1.7041    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -0.4442    0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210   -0.6552   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    0.2515   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502   -1.0847   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -0.2935   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.0014   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    0.2247    1.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -1.0739    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    2.5250   -0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776    1.9119   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454   -1.9740    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731   -2.5668   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1966   -1.2628   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -1.0375    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -0.0203    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -2.7659    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890   -2.4257    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762   -2.5884   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -1.3529   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -0.9157   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  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
 10 31  1  0  0  0  0
 12 13  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
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81006

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
136
63
17
127
99
29
97
87
7
90
10
93
30
131
19
145
154
6
8
18
155
41
157
55
65
141
133
42
48
20
26
67
159
124
148
153
70
114
3
51
139
115
68
122
84
37
123
128
38
81
64
118
22
135
44
108
23
31
25
104
82
4
79
15
71
96
152
9
11
89
149
73
160
16
83
98
113
60
137
62
74
158
57
110
72
39
161
129
12
100
116
14
105
106
46
132
150
103
144
34
86
40
58
49
151
32
146
117
134
56
28
54
66
52
88
147
94
92
85
2
156
76
142
5
119
140
121
111
33
95
35
126
45
91
75
59
102
13
43
125
120
69
50
21
101
77
112
27
80
61
36
138
109
24
107
143
53
47
130

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.28
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 14 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>
00013C6E00000088

>  <PUBCHEM_MMFF94_ENERGY>
7.9542

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18186802478441922962
11132069 177 16200163135463913389
12006461 19 18260551134453909784
12596602 18 17346878962258466994
12633257 1 17488483990704005611
12892183 10 17989481901708446864
12916754 54 18334857229707738892
13675066 3 17275104986374834668
14123255 352 11743839144965076530
14123255 52 11455627464626506699
14123260 362 10663820793002424594
1420 369 18261958538996552522
1741750 31 11167944662387443460
17834072 14 17823408469666632429
17834072 8 17313090974331734151
17959699 21 8646776603489487862
19784866 34 10879999051320648612
200 152 18411130377069710791
20112054 13 14045750317408161667
20211469 26 18334574680851696877
20281475 54 18261675875094102804
20671657 53 17895760728557420821
20681677 274 18271805799552395888
20828058 19 18114182003307330533
20871999 31 15502366803647353758
23402539 116 18343298184811093695
23402655 69 7925911487499501682
23500284 214 12463572897912531782
23503958 8 18412546483605907376
23559900 14 18261945349115127997
24859131 72 18342461456219873599
2871803 45 17603577543631923866
2916195 48 11024110944877474462
3086196 2 18272376386348052849
3286 77 18341895229364647904
4259306 186 17022900112991810090
76465 3 18341610481606961895

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.74
2.05
1.25
11.44
0.3
0.09
8.67
-1.27
-1.24
-0.04
-0.9
-0.21
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
505.204

>  <PUBCHEM_SHAPE_VOLUME>
175.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
