46842456
  -OEChem-04262412313D

 70 74  0     0  0  0  0  0  0999 V2000
   -2.7714    0.7067    1.9742 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -6.5196    1.8099 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472   -1.1592   -2.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497   -0.7923   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586   -0.3301    0.3833 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    0.7539   -1.5210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284   -0.7973   -0.8444 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307   -0.1179    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -0.0070   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1769   -0.7248    2.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0092   -0.6488    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    0.4748   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469   -0.1148   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    0.6832   -2.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -0.1837   -1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    0.0397   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -0.2412   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4167   -0.4526   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    0.4610    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -2.0559   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    0.7427    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    0.9469    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -0.2310   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    1.6772    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -3.2461   -0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    1.1824   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    3.0922    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    4.0578    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -3.7099   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -3.8880   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    4.3422    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    4.6700   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -4.8157    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -4.9937    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -5.4576    0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    5.2389    1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    5.5666   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    5.8512   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101   -0.6090    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233    0.9503    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738    1.0757   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827   -0.4140   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621   -1.7714    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -0.1838    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.0638    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3024   -1.6581    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    1.5283   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266    0.4543    0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1527   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -0.1385   -2.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789    1.7119   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    0.2305   -3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.5686   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -0.9433   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -2.1703   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -2.0701   -2.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038    1.1137    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477    1.4779    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702    1.7972   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    3.3993    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0600    3.1762    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.2351   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803   -3.5403   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    3.8760    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009    4.4581   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -5.1792    0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5828   -5.4939    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    5.4605    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    6.0433   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    6.5492   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 35  1  0  0  0  0
  3 15  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 53  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 11  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 54  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  2  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 62  1  0  0  0  0
 30 34  2  0  0  0  0
 30 63  1  0  0  0  0
 31 36  1  0  0  0  0
 31 64  1  0  0  0  0
 32 37  2  0  0  0  0
 32 65  1  0  0  0  0
 33 35  2  0  0  0  0
 33 66  1  0  0  0  0
 34 35  1  0  0  0  0
 34 67  1  0  0  0  0
 36 38  2  0  0  0  0
 36 68  1  0  0  0  0
 37 38  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46842456

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.2
12 0.27
14 0.3
15 0.54
16 0.09
17 0.12
18 -0.15
19 0.1
2 -0.19
20 0.44
21 -0.15
22 -0.15
23 0.62
24 -0.04
25 -0.14
26 -0.14
27 0.28
28 -0.14
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.19
36 -0.15
37 -0.15
38 -0.15
4 -0.57
5 -0.81
53 0.37
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.48
70 0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
5 5 8 9 10 11 rings
6 16 17 18 19 21 22 rings
6 25 29 30 33 34 35 rings
6 28 31 32 36 37 38 rings
7 1 7 17 19 23 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CAC25800000005

> <PUBCHEM_MMFF94_ENERGY>
111.5469

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18412261710163086060
11007060 377 18271528576525138978
11488393 25 17258787439091485745
11578080 2 16093689883058773015
12988421 55 18056490443214196145
14004853 49 18052546460650204825
14856354 85 18413106190880242558
15326921 28 18121772829849504092
15463212 79 18196662795936307621
15684970 41 18119249712413196713
18393751 57 18194988269840001041
18470217 77 18271799172808222408
19246450 95 17759513379744855338
21033648 29 18126582123562949892
21133410 221 17701792519559232424
21304303 282 18339635625236417182
21639891 77 18264770046379939687
3418910 222 18049733107566023620
3504750 166 18335697214026470956
42626532 9 18120655996280318851
9981440 41 18120673335358893033

> <PUBCHEM_SHAPE_MULTIPOLES>
751.92
16.45
9.33
2
59.85
1.53
0.08
1.65
-5.3
-19.33
-3.08
1.86
0.14
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1607.331

> <PUBCHEM_SHAPE_VOLUME>
419.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$