132391342
  -OEChem-06142410133D

 53 55  0     0  0  0  0  0  0999 V2000
   -1.7852    0.2728    1.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -0.5587    0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834    0.9685   -0.0501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318    2.5416   -0.8051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890    2.5786    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -0.2116   -0.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893    1.2988   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046   -0.9662    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    0.1610   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    0.2471    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308    1.3750   -0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    0.9217    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5985    0.1922   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -1.7167    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.4954   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584   -1.3180   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5381    2.1274    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118   -0.3564    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    0.1728    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -0.9661    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -1.3008   -1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941   -0.5803   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -0.5973    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -0.9320   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2744   -1.4691    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9798   -2.3795   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0418   -1.7012    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   -1.4422    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -0.4986   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    0.5338   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274    0.9083    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3434   -0.1085    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508    1.8541   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    2.1084   -0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0185    1.7698    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5623    0.1157    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2861    0.5422   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0171   -0.6162   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -2.3953    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603   -2.3195   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -0.3920   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668    1.2935   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7809    2.6362   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    1.8142    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    2.8528    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0274    0.4417    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7436   -0.6998    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -0.9763    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.5723   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610   -0.2290   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -0.3403    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689   -0.9230   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6054   -3.1871   -0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  6 50  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  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
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 25  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  3  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132391342

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.27
11 0.27
12 0.09
13 0.09
14 0.41
15 0.06
16 -0.14
17 0.27
18 0.2
19 0.57
2 -0.81
20 -0.15
21 -0.15
22 0.12
23 -0.15
24 -0.15
25 -0.2
26 -0.18
3 -0.81
4 -0.21
48 0.15
49 0.15
5 -0.21
50 0.37
51 0.15
52 0.15
53 0.18
6 -0.55
7 0.23
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 26 hydrophobe
1 3 cation
1 6 donor
6 16 20 21 22 23 24 rings
6 2 3 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15

> <PUBCHEM_CONFORMER_ID>
07E421AE00000001

> <PUBCHEM_MMFF94_ENERGY>
53.4957

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342175574437983386
10049733 71 11098946988242007600
10162869 55 17676487293287987134
106641 1 18409730685798396743
10666366 153 12252177442635651674
10674148 151 11095883752803464438
11115154 58 12247682695078783722
11315181 36 18409448065067698897
11724838 91 18334016111611956462
11973864 47 18057034925720490848
125118 31 18339079277086176952
12838862 33 14924217261449736627
13177829 20 18408040706319471031
14142895 15 18338797917941201356
14251764 18 17603589629363790183
14400156 96 16951415497824921020
14461889 52 18408325488289618386
14671636 106 18271242846232993543
14849402 71 18336267928537848324
14918687 75 17131547363065583871
15142383 8 11314026885207670735
15183329 4 11887955449763798748
15461852 350 18334019384683348143
15728490 51 18410009974858592319
15840311 113 18409171026570821852
17686467 74 18260829337103871401
18335252 114 18060417985681516308
18335252 98 18201723955343887327
20105231 36 15410899573973336911
20157964 124 18411139100755158026
21049683 271 18059856194420180609
21095123 145 17418092157357281327
21130935 74 18262237699255169443
21150785 3 18060420222325236265
21315763 28 18261392217440653387
21792934 111 13406790065066995662
220451 1 14261345817879823303
22224240 67 17530963575256714498
23424782 7 18341613737429549219
24771293 8 17821734913810513005
24771750 20 18127975423833613992
2835820 33 18337675329755292019
3418910 222 18131360704371828065
474113 269 12324507741448319416
5104073 3 16009861715859779844
5381727 24 18412822483206684122
59682541 35 18040998466444672016
6394761 36 10809340049105976315

> <PUBCHEM_SHAPE_MULTIPOLES>
504.29
30
2.14
1.18
14.27
0.76
0.11
4.43
-3.96
2.29
0.17
-0.86
-0.17
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1034.074

> <PUBCHEM_SHAPE_VOLUME>
290.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
