4135906
  -OEChem-05251313523D

 93 97  0     1  0  0  0  0  0999 V2000
    2.4022   -0.8188   -0.6675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    0.5609    1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0791    6.2661   -1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4438   -5.1287   -0.4792 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -2.3930    0.5146 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6182   -0.8145    1.0481 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7894   -1.6081    0.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5937   -1.0271    0.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0819   -2.7700   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487   -2.1212   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0239    0.6693    1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -2.1069    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -1.4760    2.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    0.1966   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    1.5107    2.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    0.6716   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    0.9229   -1.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -2.3497    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    2.9545    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -3.7002   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    1.8879   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    2.1451   -2.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    2.6616   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.0061    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    3.8109    1.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -2.1302    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    4.0651   -1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396    5.2155    1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    5.0194   -0.7838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0644    5.2859   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -1.3531    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    3.4903    2.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5157   -0.8219   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -1.7734   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647   -2.2016    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794   -0.7729   -1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    0.3393    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -3.0418   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788   -3.4700    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    0.4371   -2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677    1.5493   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -3.8901   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4313    1.5983   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -5.4949   -1.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -1.5008    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7802   -3.5523    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -3.2344   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432   -2.8570   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -1.7123   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    1.1721    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    0.6741    1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -2.9462    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -1.2821    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -2.5536    2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -1.3302    3.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -1.0547    2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    1.4700    3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710    1.0850    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405   -1.3737   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.5830   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235   -1.5167    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825   -3.2631    1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9021    3.3179    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -4.4348    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -4.1526   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770   -3.6023   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    2.2696   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    2.7169   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279   -2.1275    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -2.9509   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    4.4632   -2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    4.0355   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    5.8686    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    5.6404    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256    4.6303    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    4.5907   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7486    6.2898   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523    3.4332    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457    2.5477    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058    4.2704    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273   -1.1281   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -1.8946    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936    6.0871   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.6701   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4283    0.3147    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -3.3037   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -4.1273    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    0.4749   -3.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518    2.4537    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983    2.5404   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3024   -4.8489   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6155   -5.5296   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9945   -6.5101   -1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 59  1  0  0  0  0
  2 24  2  0  0  0  0
  3 29  1  0  0  0  0
  3 83  1  0  0  0  0
  4 42  1  0  0  0  0
  4 44  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 15  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 21  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  2  0  0  0  0
 17 60  1  0  0  0  0
 18 26  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 19 25  2  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 23  2  0  0  0  0
 21 67  1  0  0  0  0
 22 23  1  0  0  0  0
 22 68  1  0  0  0  0
 23 27  1  0  0  0  0
 24 31  1  0  0  0  0
 25 28  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 29  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 30  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 30  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 81  1  0  0  0  0
 35 39  2  0  0  0  0
 35 82  1  0  0  0  0
 36 40  1  0  0  0  0
 36 84  1  0  0  0  0
 37 41  2  0  0  0  0
 37 85  1  0  0  0  0
 38 42  2  0  0  0  0
 38 86  1  0  0  0  0
 39 42  1  0  0  0  0
 39 87  1  0  0  0  0
 40 43  2  0  0  0  0
 40 88  1  0  0  0  0
 41 43  1  0  0  0  0
 41 89  1  0  0  0  0
 43 90  1  0  0  0  0
 44 91  1  0  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4135906

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
222
205
73
169
156
206
113
94
39
121
112
13
79
100
86
34
220
152
119
109
42
210
216
38
175
188
58
149
26
158
25
27
151
219
171
167
155
81
148
44
212
180
11
192
177
18
147
110
76
37
207
69
56
107
47
211
63
143
24
71
108
114
128
182
166
161
130
185
30
135
77
178
170
190
162
101
218
78
133
74
214
187
140
209
1
82
61
184
3
41
137
111
197
4
70
43
150
23
15
127
181
120
66
14
196
95
48
96
89
141
90
102
163
9
103
191
118
6
93
194
176
92
117
145
72
17
80
201
99
65
132
146
179
75
88
84
204
33
10
64
98
52
97
32
202
134
105
53
125
215
223
57
200
153
164
139
19
20
217
45
46
60
195
7
54
21
49
50
85
106
159
186
62
203
55
16
123
168
91
116
51
165
193
160
67
104
12
115
59
183
126
2
144
29
40
142
157
136
131
83
28
138
154
35
189
5
172
173
221
174
129
124
31
68
122
213
87
36
198
22
208
199

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.68
12 0.27
14 -0.14
15 0.14
16 0.09
17 -0.15
18 0.27
19 -0.29
2 -0.57
20 0.27
21 -0.15
22 -0.15
23 -0.14
24 0.4
25 -0.28
26 0.14
27 0.14
28 0.14
29 0.28
3 -0.68
31 0.09
32 0.14
33 -0.14
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.36
40 -0.15
41 -0.15
42 0.08
43 -0.15
44 0.28
5 -0.81
59 0.4
60 0.15
63 0.15
67 0.15
68 0.15
7 0.28
8 0.14
81 0.15
82 0.15
83 0.4
84 0.15
85 0.15
86 0.15
87 0.15
88 0.15
89 0.15
90 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
5 6 7 8 9 10 rings
6 14 16 17 21 22 23 rings
6 31 34 35 38 39 42 rings
6 33 36 37 40 41 43 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
003F1BE200000008

> <PUBCHEM_MMFF94_ENERGY>
175.528

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.823

> <PUBCHEM_SHAPE_FINGERPRINT>
11227688 84 18266724960931733495
11672396 43 18411417281851480762
13782708 43 18201439233240265958
14856354 85 18059577949094942591
14932701 244 18410300185798782912
15001296 14 18412831270556882224
15200665 1 17975130946455379377
15219648 65 18340475772796360584
15324884 4 17627750306678720691
18393751 57 17833559990165274097
19304144 158 18341884170520134290
19319366 153 17117738269381522653
21049683 271 18194119848505079570
21796203 349 17977977844644528083
550186 72 18408323297977174988
6673363 416 18337400448128023884
6700243 42 18128562430024844734

> <PUBCHEM_SHAPE_MULTIPOLES>
877.04
14.98
8.43
2.28
26.71
6.71
0.31
-14.47
-4.36
-14.43
-1.37
-0.53
1.34
-1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1868.424

> <PUBCHEM_SHAPE_VOLUME>
487.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$