645845
  -OEChem-04162415173D

 43 44  0     0  0  0  0  0  0999 V2000
   -3.0134    0.9385    1.3490 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381   -3.1661    0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -2.0216    0.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -2.5852   -1.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    1.4593    1.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    1.4575   -2.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.1443   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    2.6016    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    2.4360   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    1.8356    1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    2.0316   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.7935    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698    1.9457   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    1.6115   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    1.3792    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015   -0.6808    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    1.5265   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015   -1.6833    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -2.9862   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999   -2.2512    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -2.6731   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246   -1.5013   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -3.6122   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566    2.6558   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    1.0720   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    2.4417    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392    3.6787    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    3.5123   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    1.9175   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2441    0.8008    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    2.2883    2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.1441   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -1.0802    2.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109   -0.5682    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -3.5112   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   -3.1158    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -1.4880    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605   -0.9454   -0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.0751   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899   -1.3178   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -3.5148   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -4.6755   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769   -3.1441    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6 17  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645845

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.33
10 0.14
11 -0.14
12 0.17
13 -0.15
14 0.07
15 0.41
16 0.29
17 0.48
18 0.45
19 0.28
2 -0.43
20 0.12
21 0.66
3 -0.57
32 0.15
4 -0.57
5 -0.62
6 -0.56
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 20 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 19 22 23 hydrophobe
6 5 11 12 13 14 15 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0009DAD500000001

> <PUBCHEM_MMFF94_ENERGY>
38.3217

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 17912938458536523024
12156800 1 16081910556548780431
12422481 6 18261404389921270601
13032168 30 17186995398613116214
13149001 5 18118681024457293903
13931106 250 17760623151353480797
14142880 1 17190389594722513392
17492 54 17830440692640105407
192875 21 16527780972633306139
19930374 2 18119803870299647197
20691752 17 17823439243181245987
20775438 99 18049404207460165423
20905425 154 18055384519221098711
21285901 2 18042398209477302119
22182313 1 18041278786323125705
23419403 2 18263654978575205129
238 59 18267004094797930493
3027735 51 18053364776606422239
35225 105 17410745357561079200
3797600 57 10731706985768653911
6992083 37 17255123865814862498
70251023 43 16397172151655382607
90525 40 17971467648610966769

> <PUBCHEM_SHAPE_MULTIPOLES>
449.61
5.39
5.06
1.97
0.48
3.52
0.17
-0.01
0.19
4.37
0.37
-1.3
-0.94
1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.043

> <PUBCHEM_SHAPE_VOLUME>
262.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$