67193976
  -OEChem-04232422403D

 54 56  0     0  0  0  0  0  0999 V2000
   -2.5561   -3.1542   -0.8671 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -4.1239    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -3.2445   -2.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380   -1.6360    2.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1080    3.5543   -1.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -3.0435   -0.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -2.2681    0.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742    2.2550    0.8187 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    0.6578   -0.2601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -3.0731    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -1.9619   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -3.2820    1.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -2.1718   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -1.5348    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -1.5496   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4654   -0.5628    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    0.1606    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -1.3381    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -0.4932   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389    1.1388    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.0702    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061    0.7747   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    0.9862    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    2.4519    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041    3.3277   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175    1.5381   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    2.8699   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    3.4258    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    4.5799    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    5.7870    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -3.8947    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -2.1286    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -0.9828   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -1.9809   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -4.2587    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -3.2663    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -1.3687   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -3.1152   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    0.1683   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -1.1101   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.6886    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -0.5687    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -2.1452    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -0.6353   -2.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    0.0804    2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    1.5408   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    2.7987    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    2.3193    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    4.3647   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243    1.1317   -1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117    3.5347   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187    4.4296    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468    6.6195    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    5.9822   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 28  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 28  1  0  0  0  0
  8 48  1  0  0  0  0
  9 20  1  0  0  0  0
  9 26  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67193976

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
189
52
157
66
15
44
51
159
94
42
8
145
109
129
90
208
112
73
150
30
93
9
103
168
53
174
89
96
83
175
39
28
164
142
160
161
78
119
140
131
16
173
132
135
200
209
186
188
192
54
25
22
55
95
113
201
124
195
155
71
212
36
136
99
40
137
120
6
106
110
139
213
118
14
37
196
167
97
154
32
72
141
20
134
3
147
206
65
187
165
11
116
126
63
181
77
180
34
91
33
70
182
184
69
183
115
61
117
26
198
38
102
151
143
12
210
170
7
125
19
107
121
179
190
203
172
169
92
67
81
133
87
62
127
85
75
146
108
41
43
47
68
194
163
122
35
130
199
45
60
177
185
197
152
193
178
162
158
202
171
10
23
58
18
149
46
29
64
21
138
144
114
5
100
86
111
166
13
49
82
176
27
191
2
50
17
153
56
148
128
88
211
79
156
31
104
48
105
123
101
76
205
74
207
204
59
57
24
84
214
4
80
98

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 1.45
10 0.36
11 0.36
12 0.3
13 0.3
14 0.57
15 -0.01
16 0.06
17 0.14
18 -0.15
19 -0.15
2 -0.65
20 0.17
21 -0.15
22 -0.15
23 0.12
24 -0.15
25 -0.15
26 0.16
27 -0.15
28 0.62
29 -0.14
3 -0.65
30 -0.3
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.85
7 -0.66
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 8 donor
1 9 acceptor
6 15 18 19 21 22 23 rings
6 6 7 10 11 12 13 rings
6 9 20 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
4

> <PUBCHEM_CONFORMER_ID>
04014C7800000001

> <PUBCHEM_MMFF94_ENERGY>
65.4139

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.766

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 2 18334019410622431396
10670039 82 18269554021741080410
10842077 115 17128135590288062865
10864689 126 18271805662784161048
10917259 128 18267008627250100864
10917259 69 18338239259646857540
10937287 8 18269549434679331883
11374522 174 18193008023254305661
11477941 20 17697868516655574462
11505856 67 18341324540428779143
11761917 142 18268419300177972400
11801155 225 18188507829900414268
11828042 163 18124885560774183948
12107183 9 18191572083049253338
12390115 104 18188490302264497830
13761468 95 17987819473774838312
13944108 23 17550106957038051465
14251764 75 18266742385524966521
14347329 18 18338794645682472610
14790565 3 18408887356364597576
15163728 17 18271815661277953006
15183329 4 17702394021433812038
15419008 42 17846229817607934102
155225 6 18195249910467970985
19053607 189 18196360429922658873
19302320 297 17833268623493304729
19304152 47 18261409865719749257
20691028 202 18339638932435737320
21223535 225 18340485686303533372
21458453 9 11963668993516836748
22033318 11 18042112173498784712
22956985 138 8502070934905181014
23516275 100 17333632273120651016
249057 25 18191562320657193626
27425 322 17969221127696931593
2838139 119 18337392751282618666
3146122 72 17466489120339551165
3383291 50 12934201739059631082
50677037 204 17974567202403513572
53794403 172 18124034520729492925
57527585 21 18199726164096116687
57724786 102 18193270784946919035
5951187 136 17697042435741864301
6034566 193 18270684160838816289
6036956 94 18262520428478648109
6058803 2 18192687025756525955
6608658 132 18125991909040751782
6700243 42 13396056486686585553
7288768 16 17967818245112267091
7808743 9 18412824698349434491
9849439 229 18266181626305208757

> <PUBCHEM_SHAPE_MULTIPOLES>
577.83
16.96
7.37
1.53
26.41
6.89
-0.03
24.29
-1.67
-10.89
-0.23
-0.1
-0.91
-3.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1202.234

> <PUBCHEM_SHAPE_VOLUME>
327.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$