11615984
 OpenBabel05082101313D

 46 46  0  0  1  0  0  0  0  0999 V2000
    0.3879    0.3792    1.8689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    0.3873    0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.6594   -1.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    0.1656    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    0.6366    0.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3515    0.4031   -0.3180 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2605   -0.6598    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -2.0929   -0.6726 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -0.8144   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -1.8041   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    1.3072   -0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    0.3245    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.8396    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095    2.5729   -1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    1.6222    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615    0.0410    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -0.1224   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694    0.2709   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9404    0.8820    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    1.3294    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    1.2717   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.5135    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217   -0.9739    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -2.7720   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -0.5386   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.0549   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -2.7070    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -1.5651   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.6428   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -3.8036    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -2.2854    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -3.0429   -0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985    3.1989   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    3.1818   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    2.3537   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    2.1495    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    2.2617   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730    0.7222    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    0.2309   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -0.8200    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829    0.9497    1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -0.7872   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    0.7990   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8573    0.8101   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0973    0.3760    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7465    1.9360    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  1  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  6  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  6  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11615984

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
19
100
6
153
94
68
164
43
32
156
37
102
175
54
188
141
193
15
173
185
10
111
29
59
74
150
180
104
105
191
66
60
39
139
35
16
87
192
22
127
157
171
81
48
45
177
31
135
103
106
76
14
120
30
197
71
118
123
53
183
90
27
34
133
117
161
143
17
96
194
78
136
101
51
55
159
148
181
56
91
98
11
82
176
84
119
33
67
126
189
62
196
107
179
40
58
160
149
142
38
130
190
7
187
25
73
146
128
113
172
129
92
168
77
158
46
145
116
12
110
28
89
184
9
75
49
63
65
61
64
24
79
69
182
137
57
26
147
44
125
178
72
20
169
122
170
52
41
155
108
124
93
154
163
162
21
167
140
88
132
18
99
144
166
4
42
165
109
23
5
95
70
97
36
114
3
151
2
85
195
138
50
83
131
186
134
112
13
174
115
152
121
80
47
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.57
16 0.36
17 0.66
18 0.28
2 -0.43
3 -0.57
39 0.37
4 -0.73
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 donor
3 11 14 15 hydrophobe
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00B13EF000000013

>  <PUBCHEM_MMFF94_ENERGY>
39.0369

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18186804699372473457
12236239 1 18060699502563083381
12616999 72 17418098702169801287
12730499 353 18336274513117475179
12788726 201 17131841924158129841
12916748 109 17240484685194493077
13533116 47 18131068187133730419
13760787 19 18131347540185438015
13836976 161 18342177769577572670
14863182 85 17203045184481585422
15183329 4 16845293801224650745
17844677 252 18260835843979298885
20157964 124 18408603639625682229
20612939 158 18341056232993453663
20645477 56 17676487272356248397
20645477 70 18271528594005480807
220451 1 17775286067566620063
23402539 116 18188484786951080549
23402655 69 18131068242830843327
23532345 1 18408328787024266299
23557571 272 15719670949262266271
23559900 14 18409169900498086098
239999 70 18341336595553120551
300161 21 18272927241610186989
3004659 81 18130791105523435247
3060560 45 18411145753405993660
34934 24 17846492656119834903
4047638 21 18040154023980983096
4072396 5 18410565198329079808
42630746 31 18412262822522627502
4340502 62 18410295838848540291
474 4 18335987544518993960
5281201 14 18261392191971699293
58051976 378 18412831308614981900
6025842 7 18412265016866002030
7164475 11 18127979611178392176
81539 233 18334860549854309926
8272917 22 18410857646361597670
9999458 23 18260267434832391614

>  <PUBCHEM_SHAPE_MULTIPOLES>
368.42
12.22
2.26
1.16
25.02
0.74
0.07
-5.61
-0.28
-3.44
-0.48
-0.26
-0.04
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
724.533

>  <PUBCHEM_SHAPE_VOLUME>
219.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
