67146
 OpenBabel05082101303D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.0503    1.8007    0.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    2.1629   -1.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    1.7533    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.5813    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.7553    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -1.5691   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -0.5254    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733    1.9356   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580    0.7360   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050   -0.6697    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    1.0458    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381   -1.3052   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.0020   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -0.3601   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -1.7657    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -2.9669   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6970   -1.6109   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    2.6835    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    1.6650    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.7569    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    1.7050   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.7921    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5631    2.0635    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997   -2.1088   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514    0.2077   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -0.2394   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -2.7344    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -3.1396   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -3.6976   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -3.1570    0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -2.4632   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  2  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 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67146

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
162
105
176
171
120
74
60
159
179
45
36
106
173
132
181
57
46
11
174
131
72
53
165
85
16
37
71
31
121
119
73
110
95
67
116
182
148
30
153
26
87
125
48
5
51
64
33
117
136
25
163
118
80
70
82
127
175
180
137
169
158
20
32
147
10
99
123
34
166
52
144
113
133
157
65
55
17
15
164
61
140
122
126
23
83
152
2
94
92
29
149
77
76
178
59
47
93
146
81
170
129
130
68
6
142
63
22
21
115
151
135
138
177
88
141
28
42
111
155
58
109
27
62
19
128
103
145
12
160
156
44
154
143
150
18
134
114
14
39
56
24
43
84
91
38
3
97
49
4
78
96
98
172
168
50
161
79
66
100
108
89
35
102
167
90
139
40
124
107
8
104
7
54
75
13
112
41
69
101
9
86

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.14
17 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.2
31 0.15
4 -0.14
5 0.08
6 -0.14
7 -0.15
8 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 4 9 10 14 15 17 rings
6 5 6 7 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0001064A00000069

>  <PUBCHEM_MMFF94_ENERGY>
61.7103

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18342461395916245039
12506688 2 18343302565366603256
12553582 1 18339085895208170048
12596599 1 17774459190992378806
14178342 30 18125713501108287152
1420 336 17617943525978872467
14251705 54 18193000537220604395
14251745 187 18409445890727375722
14787075 74 17415553479065776960
15196674 1 18411982468200032738
15375358 24 18334849541362636745
15635459 17 18411699898091310967
17357779 13 18410002256453688783
19107657 46 18411702079813163694
200 152 18060133262975975399
20201158 50 18408602578167464371
20291156 8 18272649082237459247
20645477 70 18191859244445852167
20871999 31 18113896044416522045
21285901 2 18041828516277260693
21501502 16 18195249918998876288
21634736 98 18411987970501467070
221490 88 18337960115761066506
22721475 48 18411422769626388944
23402539 116 17822007601922081524
23559900 14 18341321262678116472
2748010 2 18048602804562529544
2871803 45 18410854352211410758
4280585 95 17549271329003061774
46194498 28 17678447774645209381
463206 1 17983288515786774943
474229 33 18412542150532414528
4921388 177 16805613598444669931
81228 2 18115026286192890065
8809292 202 18334863779332353386
9709674 26 18340209570433021726

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.25
2.7
0.94
0.44
0.61
-0.05
2.55
-1.47
-0.46
-0.04
0.42
-0.16
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
721.741

>  <PUBCHEM_SHAPE_VOLUME>
186.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
