6112114
 OpenBabel05082101313D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.5558    0.2681   -0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -2.6690    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    0.5058   -2.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -1.1893    2.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7014   -0.5920   -1.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    0.9217    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -0.2181   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462    0.8398    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    2.1074    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    0.0386   -0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    1.8930    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -1.2606   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -0.4114   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5719    3.1860    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619    3.0788    1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    1.1253   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -1.4759    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -2.4343   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9785    0.9101    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -0.3905    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -1.4711    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -3.7896    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886    1.0274   -2.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -0.6849    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -0.9729   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    2.2155    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385    1.8163    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100    4.1073    1.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817    3.9180    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    2.1411   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -2.4835    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -2.6618    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -2.2849   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -3.3280   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346    1.7551    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4620   -0.5580    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -4.6962    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -3.7091    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -3.8561    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    0.2768   -3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    1.8948   -3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    1.3473   -2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  4 21  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6112114

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.08
11 -0.15
12 -0.14
13 0.36
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.43
20 -0.15
21 0.72
22 0.28
23 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.22
30 0.15
31 0.15
35 0.15
36 0.15
4 -0.57
5 -0.51
6 -0.14
7 0.42
8 0.09
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 4 acceptor
1 5 acceptor
6 10 12 16 17 19 20 rings
6 6 8 9 11 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005D437200000061

>  <PUBCHEM_MMFF94_ENERGY>
85.4936

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18130773535160159618
10616163 171 18342183232860414410
10906281 52 18059028211009660349
12173636 292 18193849136800600829
12293681 160 18125700324101636793
12293681 25 17906705336215068879
12553582 1 18197520586414365435
12596602 18 17968920003867600352
12714826 92 17968373550244914483
12788726 201 18128240208598210073
12969540 37 17328028079801887339
13140716 1 18272942655910813488
13224815 77 18131634461344138580
13631057 29 18261958573947056586
14178342 30 18335995159928552410
14289901 80 17917141694432496634
14787075 74 17973450090025235738
14863182 85 16101367926989622851
15420108 30 15535857575642546824
17492 89 18269841930442209166
18927931 339 18201726145813618614
19050596 39 18270684165117835600
19591789 44 16899060258302503784
200 152 18200579333494954908
21524375 3 17409656445807861449
2306618 200 18113336401419042021
23419403 2 18122051268125528933
23557571 272 18059587845232323016
23558518 356 18197784293216705318
23559900 14 18410569570742813536
23598288 3 18201174203413484197
3421961 26 17835812167798438067
392239 28 18269274737297729808
469060 322 16878528781392416643
5104073 3 18342456994523949944
5309563 4 18126570256261849531
9709674 26 18200038313787042918

>  <PUBCHEM_SHAPE_MULTIPOLES>
444.87
9.15
3.62
1.66
12.07
0.99
1.11
2.69
0.53
-3.42
-1.92
-2.66
-0.22
0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
942.475

>  <PUBCHEM_SHAPE_VOLUME>
249.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
