65276834
  -OEChem-04192419053D

 34 35  0     1  0  0  0  0  0999 V2000
    2.4794   -1.6456    1.6154 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374    2.2242    0.8276 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -2.0287    0.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -0.1455   -0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -0.3189    1.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -1.7317   -0.8907 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4655    1.5610   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897   -0.6821   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -3.0441   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8600    0.3274    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -1.2433    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    2.8041   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    1.4420   -1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267    0.2190   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -0.6012    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    1.2009   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    0.3807    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    1.2818    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -1.3617   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    1.7704    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -2.8398    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -3.4948   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -2.8726   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -3.7736   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2895    2.9423    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728    3.7091   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    2.6993   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    2.3525   -2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713    0.5985   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.2778   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.1661   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -1.2988    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.9024   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    0.4416    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65276834

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 0.18
10 0.34
11 0.46
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
2 -0.19
21 0.4
3 -0.85
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.51
6 0.51
7 0.18
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
3 3 4 11 cation
3 4 5 10 cation
3 7 12 13 hydrophobe
5 1 4 5 10 11 rings
6 8 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03E40BA200000001

> <PUBCHEM_MMFF94_ENERGY>
30.095

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17458349623639075419
11640471 11 18340474630007660842
11725454 13 16881569910596434983
12173636 292 18202274827706516271
12403259 327 17460040578423659451
12633257 1 17676484991122031377
12788726 201 18125426751701376695
128993 33 18336830912998116312
13583140 156 17822002069772394859
13828863 39 15721673335919407908
14123250 116 18194682802679465764
14251764 38 17827633656840815773
14386348 128 18260831561306022268
15295992 7 16952510408956724495
15342168 16 18339929216928059061
15775835 57 18335703874924719404
17357990 137 18342452604355586466
19107657 9 18342738502942708105
20539926 19 18413108359669928120
20645476 183 18343581845683681683
20671657 1 18410568483731037078
21475661 188 17610900089452776413
21524375 3 18411691067786288927
21665062 11 18189890925147634496
21756936 100 17825122634433313212
21864079 5 18341897428113830680
22094290 62 18336254666057886314
22182937 141 18266748058849346601
23557571 272 16915926551665551966
23598291 2 18336536209785988678
251288 83 13262691373638431964
2637199 183 18339941358483957348
27216 239 18262242234750650801
312423 11 18260822752396929570
474 4 18198623229505459665
7097593 13 18115290186400718298
7226269 152 18338800126314728816
7615 1 18191000478430450090
7832392 63 18411980299726721564

> <PUBCHEM_SHAPE_MULTIPOLES>
352.06
7.59
2.94
1.55
0.87
0.23
0.07
-5.43
-0.61
0.04
0.45
0.07
0.3
-1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.568

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$