111378
 OpenBabel05082101313D

 41 42  0  0  1  0  0  0  0  0999 V2000
    3.1616   -1.6257    0.8743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870   -1.4113   -1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.2865   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9681   -0.8943   -1.0867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4839   -1.6016    0.1843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1118   -0.1804   -1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    0.8234   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -0.7604    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    0.3378    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -2.1159    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.0935   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    1.1533    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.7197   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    0.4205   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    2.0261    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    1.4342    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037    3.0398    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666    2.7438    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -0.9382   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -2.9776    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -1.6475   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496   -2.4849   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8318   -0.9336   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    0.3355   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    1.0550   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    1.7646   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.0885    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405   -2.8383    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5853   -2.6474    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -1.3247    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    1.1137   -1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379    2.1832    1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014    0.7544    2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968    1.1697    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    2.3061    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    1.2158    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    4.0572    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    3.5325    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214   -3.0059    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -3.5768    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -3.3879    1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  6  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  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
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111378

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
11 0.33
12 0.14
13 0.18
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.57
20 0.28
27 0.15
3 -0.63
31 0.06
35 0.15
36 0.15
37 0.15
38 0.15
4 0.06
5 0.14
7 0.14
8 -0.29
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 13 14 15 16 17 18 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001B3120000009C

>  <PUBCHEM_MMFF94_ENERGY>
56.3758

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18048316948724353925
1100329 8 16749297377131314865
11265709 11 18266171722279520122
11370993 144 18261118456890091753
11552529 35 18197221566955284099
116883 192 18058174921113912524
12107183 9 18197503918020537867
12553582 1 18267864991381712686
12633257 1 18339922623726128199
12788726 201 18122632643752108142
128620 24 11314313875148995991
12892183 10 18263939893915873635
13533116 47 18337670923240094035
13583140 156 18337953510375516015
14022347 108 18126023588930400166
14178342 30 17974849772158099234
14866123 147 16680339289166734858
15295992 7 18409177601738094201
15442244 35 18342175522935390088
17492 89 18202004382127350415
17818456 19 17274269314145070681
18186145 218 18334857225143440943
19049666 15 18260822726273074319
19078846 21 18343023246526720052
20645477 70 18271518779957464190
20832881 197 18117557331884261794
21033648 29 17895461580065068045
21065199 12 18263086664133856265
21421861 104 18261106340782055856
23559900 14 18261384555936298644
2838139 119 18196646299568895213
5104073 3 18411985775815377459
543358 83 18341618113800705112
6049 1 17967525783571867541
633830 44 18343305851296107663
7097593 13 18411981398805793679
74978 22 18341047510046880871
7615 1 17560509716010600853
81228 2 17911239417135408272
9709674 26 18265615566220705399
9841814 1 18410289169439400578
9971528 1 17774720866443706822
9981440 41 17409622773274544617

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
8.98
3.06
1.29
4.22
0.18
0.26
0.22
-1.42
-3.85
-0.98
1.11
-0.29
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
825.204

>  <PUBCHEM_SHAPE_VOLUME>
222.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
