68151576
  -OEChem-05072401053D

 55 59  0     1  0  0  0  0  0999 V2000
   -6.8988   -1.8848   -0.1147 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2312   -0.2576    0.4372 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9330   -0.7495   -1.6540 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369    0.3879   -0.0123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -0.1224    2.4875 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -0.3095    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994    2.5605   -0.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -2.1042   -0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0026    2.1870   -0.7394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    4.0366    0.6506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733   -0.5614    1.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8249   -1.0785    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.4526    0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -0.9177    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    0.6522   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    0.9777   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338   -2.1935    2.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713    0.7974   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -2.0132    1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -2.6548    2.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272   -0.1050   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460   -0.8128   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577    2.1071   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1189    0.3238   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    0.0328   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003    1.6546   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409   -0.4799   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692   -0.6172   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -2.5675   -1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    1.4130   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048   -1.8039   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841   -3.9923   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853    1.8722    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372    3.2060    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    3.4696   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -1.4663    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    1.1730   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    1.7419   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -2.7093    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -0.9144    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    0.1795    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -2.3831    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852   -3.5110    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    0.6622   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658   -1.1503    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    2.8811   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2856    2.0468   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    0.1352   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -2.2150   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115   -4.5579   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -4.4657   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -4.0565   -2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    1.2421    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235    3.6568    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    4.1135   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7 23  1  0  0  0  0
  7 26  2  0  0  0  0
  8 22  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
  9 35  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  2  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 31  2  0  0  0  0
 27 48  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  2  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68151576

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.34
10 -0.62
11 0.78
12 -0.14
13 0.03
14 0.1
15 -0.18
16 -0.05
17 -0.15
18 0.1
19 -0.15
2 -0.34
20 -0.15
21 -0.15
22 0.41
23 0.16
24 -0.14
26 0.16
27 -0.15
28 1.16
29 0.17
3 -0.34
30 0.31
31 -0.15
32 0.14
33 -0.15
34 0.16
35 0.47
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.36
41 0.36
42 0.15
43 0.15
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.99
53 0.15
54 0.15
55 0.15
6 -0.6
7 -0.62
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 4 cation
1 5 cation
1 5 donor
1 6 cation
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 9 10 35 cation
6 12 13 14 17 19 20 rings
6 4 11 12 13 15 16 rings
6 7 18 21 23 24 26 rings
6 8 22 25 27 29 31 rings
6 9 10 30 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
15

> <PUBCHEM_CONFORMER_ID>
040FE91800000001

> <PUBCHEM_MMFF94_ENERGY>
129.236

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.085

> <PUBCHEM_SHAPE_FINGERPRINT>
11007060 377 18333452054506421819
11331351 85 16743935097441098042
11828532 37 18040727978121028666
12107698 1 18200877254144268636
12202916 173 18338239238056691222
12440610 7 18116160033658967326
13540713 4 18117014349830067690
1361 2 18341894108488934270
13692114 37 18187358870044373490
14040221 178 18267589185861982500
14725015 67 18260820459443309600
150020 25 18334012796688592111
15003188 100 18408888442890927812
15328684 2 14562815503678331809
15351334 14 18189595208375888847
15352257 5 17346593076392580679
16067689 302 18265055911466776269
173720 79 15647047175038525707
20157964 124 18272089426861706876
20554085 129 17022895765809556729
21033648 29 17968383428828223624
21049683 118 17532077445038938778
23559900 14 18261406555006832174
2747138 104 17895206519411177049
3044373 193 18343306980830542572
335507 130 18273207621180255719
34797466 226 18343301466081659703
3552219 110 18272663363927320561
3918712 181 17240485839881346108
4015057 19 18271538524191116802
4093350 32 18273210907093974304
42767 28 18336542703850568641
44317340 157 18272931626466010037
46194498 28 18271806770673772028
504579 68 18188762852535966791
5109719 28 18335139838218550377
513532 50 18336260159785275194
5265222 85 18272364309443653895
53794403 172 17895485846456360348
5951187 136 18261668268897400480
6086070 43 18192429676132187168
77296 10 18342741848764391415

> <PUBCHEM_SHAPE_MULTIPOLES>
663.6
20.99
3.99
1.73
28.98
1.51
-0.69
2.26
9.02
-8
0.02
-0.61
-1.2
3.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1473.864

> <PUBCHEM_SHAPE_VOLUME>
352.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$