45107068
  -OEChem-05042416363D

 57 60  0     0  0  0  0  0  0999 V2000
   -2.7701   -2.3493   -2.4218 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    1.0455   -0.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -3.5666    2.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    5.3283    1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548   -1.9577    0.6682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    0.8042   -1.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.3265   -1.8458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.2753   -0.6206 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -0.2372   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -0.8950    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -1.1190   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3909   -0.1119   -1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -1.1599    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9223   -1.3895   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    0.9181   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    2.0751   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    2.0728   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748   -3.1321    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    3.1863    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    3.1625    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499   -3.8994    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    4.2626    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906    4.2767    0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -0.9393   -1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543   -0.5168   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000   -0.1497    1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597   -1.1216   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9568   -0.9922    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512   -0.3874    1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7109   -1.3592   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2945   -1.2463    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.2637    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -1.8466    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -2.0786   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -0.6280   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.2174   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -1.1167   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968   -0.2198    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -1.6647    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   -2.0434   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -0.4593   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    3.2052    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7888    3.1673   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -4.7980    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -4.2116   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9328   -3.2892    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    5.1343    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -0.6962   -2.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    5.1514    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.4096   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    0.3218    1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352   -1.3678   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1311   -0.0955    2.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4913   -1.8173   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2109   -1.4280    2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7660   -2.1325    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9499   -0.3846    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 49  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7 24  1  0  0  0  0
  7 48  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45107068

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.38
12 0.06
13 0.3
14 0.3
15 0.3
16 0.08
17 0.09
18 0.57
19 -0.15
2 -0.36
20 -0.15
21 0.06
22 0.08
23 -0.15
24 0.5
25 0.12
26 -0.15
27 -0.15
28 -0.14
29 -0.15
3 -0.57
30 -0.15
31 0.14
4 -0.53
42 0.15
43 0.15
47 0.15
48 0.37
49 0.45
5 -0.66
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.51
7 -0.37
8 -0.55
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
1 7 donor
1 8 donor
6 16 17 19 20 22 23 rings
6 2 9 12 15 16 17 rings
6 25 26 27 28 29 30 rings
6 5 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
15

> <PUBCHEM_CONFORMER_ID>
02B0477C00000001

> <PUBCHEM_MMFF94_ENERGY>
109.365

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.9

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17620450438813815744
10190108 129 18342171203158549120
11377469 6 18042692689688962046
117089 54 17972318408766612634
12107183 9 18202570587971306831
12128747 34 17968648316952318005
12342043 65 17821726135451091783
12633257 1 18201999954036537391
12788726 201 18267309738283661358
13533116 47 18334297612891227155
13540713 5 17701532042592267711
13673619 4 17894632521926371879
13782708 43 17967247599010058407
13785724 45 17915763997356592071
14114211 68 17897183497052370692
14739800 52 16843595218061217353
15238133 3 16773805817800580159
15475509 35 18040999561471564851
15475509 84 18341332206286597273
15776043 110 18341341062761875843
16120349 189 11095294453510947466
16992752 21 18267874891877286414
19246450 95 18056197973785286819
19301679 30 18196658384789175550
19304144 158 11095876043817514371
19319366 153 18190750923772003356
20642791 268 17773016769455252060
21033648 29 15626220229943412847
21344244 78 17989204841388658081
21421861 104 18270396208503056516
21796203 349 18337965519072953314
21814621 53 18187086192093725097
22033318 11 18129125376068446449
23559900 14 16414380960207619909
3552219 110 18334300830280707276
4058900 60 17690276431932018036
4073 2 17976264848419096147
54039377 194 18188776029385913014
6058803 2 17628344180671129407
6697151 62 18266433491692991653
6703917 75 17254000165391082436
86090 222 17313100878093841723
8863177 126 18113622326193264003
9841814 1 18341900713916449092
9896288 288 17765711322147586026

> <PUBCHEM_SHAPE_MULTIPOLES>
604.28
17.07
5.49
1.98
31.22
6.42
0.1
-18.3
-9.4
-10.43
-2.43
1.03
-1.5
-2.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1289.429

> <PUBCHEM_SHAPE_VOLUME>
338.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$