58470684
  -OEChem-04192419043D

 55 58  0     0  0  0  0  0  0999 V2000
    2.3764   -2.0506   -0.5775 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674    1.6450   -0.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6210    0.0018    0.8375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -0.4797   -0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238    4.6261   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722    4.1543    0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -2.5272   -0.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.7374    1.5435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.9916    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233   -0.3740    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    0.1828    0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638   -2.2145    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -1.6087    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -2.1983   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -1.6107   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638   -0.7264   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    0.5408    1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    0.8093    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9867    0.4764   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.6267   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5109   -0.2403   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453   -2.4353   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6370    0.3055   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5174   -0.5191    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2715   -1.8896    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0543   -0.2834    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191    1.5196   -0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3544   -0.0003    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5191    1.8028   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5868    1.0428   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256    2.4926   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4696   -0.9096    1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0153    3.8235   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -3.2999    0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182   -2.0614    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -3.1212   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -1.5128   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552   -1.2201   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    1.0360    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    1.5175    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -3.4487   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239    0.3726   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631   -3.5045   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9107   -2.5900    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908   -1.1002    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    2.1218   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858   -0.5919    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002    2.6149   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5990    1.2632   -1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    2.0799   -0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5004    2.6525   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9137   -1.6458    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9523   -1.3787    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2954   -0.3251    1.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    5.5029    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  1  0  0  0  0
  3 32  1  0  0  0  0
  4 20  2  0  0  0  0
  5 33  1  0  0  0  0
  5 55  1  0  0  0  0
  6 33  2  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 33  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58470684

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
15
192
114
186
30
80
90
78
66
64
8
6
59
100
231
141
23
185
152
212
14
82
211
60
206
50
27
213
134
74
154
229
83
84
36
147
160
166
194
51
148
38
43
204
121
75
214
125
56
115
153
188
232
216
113
181
167
139
191
109
25
223
87
5
4
110
94
179
1
217
22
207
187
21
226
61
172
108
85
175
52
225
157
151
7
71
144
170
182
98
162
39
230
222
123
228
29
205
224
10
33
68
174
77
49
127
195
11
44
19
235
106
145
184
169
142
189
105
103
111
73
72
198
46
203
40
97
138
218
128
70
190
18
209
164
197
196
91
193
26
177
165
86
208
88
102
118
219
107
24
161
136
3
159
119
45
233
95
163
183
93
16
81
221
143
210
31
34
178
99
92
28
20
116
201
37
156
234
220
35
122
131
236
200
9
120
133
155
54
69
89
58
199
2
76
117
41
96
168
150
173
57
176
62
12
55
124
48
158
47
63
137
13
227
32
42
67
126
149
101
215
79
180
135
171
53
146
65
130
17
112
140
202
104
129
132

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.08
10 0.23
12 0.24
13 0.2
14 0.44
15 -0.14
16 -0.15
17 -0.15
18 -0.15
2 -0.36
20 0.57
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.34
32 0.28
33 0.66
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
55 0.5
6 -0.57
7 -0.73
8 -0.57
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
3 5 6 33 anion
5 1 8 9 10 13 rings
6 15 21 22 23 24 25 rings
6 19 26 27 28 29 30 rings
6 9 10 11 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
5

> <PUBCHEM_CONFORMER_ID>
037C311C0000000F

> <PUBCHEM_MMFF94_ENERGY>
93.8967

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.037

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18334573539002852131
10049733 244 18272378555839443721
10369192 42 18412259553820888255
10625338 131 18411693262899654112
106641 1 16009028418747034026
10669705 176 18341896260546831756
10670039 82 18341886398953812429
11135926 11 15841559591070849206
11181472 205 18260832580273321214
11408170 253 18341621433832459560
12664476 115 18202561783230041931
13726171 33 18197502823257876561
13974486 27 18128531772311850329
14294032 229 18412547574602018728
14849402 71 17604431928643995900
14856354 85 18337386171261781367
15183329 4 16774080682585843106
15419008 91 17131251572561455426
15604295 49 18200024192404579168
16728433 281 18200599094634904320
16992727 255 18412827963199786576
18603816 31 11602825748532808739
21130935 74 13407891706840034818
21792965 68 18260274066551533898
22224240 67 13190330293444162450
3092352 35 18114457955405225810
3418910 222 18114474430551334525
3525247 18 17468750793887592669
3711267 37 17749392590023112724
4098825 35 18411134706792864766
4107672 100 18343299275421498644
4173938 188 15647341900464222113
445580 37 18413107268827323708
44802255 64 17917709111184315439
4625314 4 9727631705049373338
48014 12 18410296887132349029
54076057 127 16877933933271270002
5758199 1 17168139066307469994
58902169 19 12967125038563007755
5911458 16 18113902671677842388
59682541 35 15213298659918123962
6703917 75 18333456451593609850
9953998 17 16298385786376102195
9962374 69 12396587385247367442

> <PUBCHEM_SHAPE_MULTIPOLES>
643.67
31.31
3.74
1.39
29.67
5.18
0.26
13.11
-1.42
-9.46
-0.53
0.47
-0.13
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1387.347

> <PUBCHEM_SHAPE_VOLUME>
355.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$