70611666
  -OEChem-04232414023D

 38 40  0     1  0  0  0  0  0999 V2000
    2.9908   -2.1324   -0.0623 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    2.0925   -1.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792   -1.1588   -0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -0.2210    1.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.9232    1.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    1.9343   -1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937    2.8883    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    0.4457    0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332    1.2740   -0.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    0.1467    0.9221 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3411    1.4357    0.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4988   -1.2348    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303    1.4780   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -0.6321   -0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2293   -0.6345    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.0273    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    0.9020   -0.4066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9866   -0.4849   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    2.0055   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   -1.5138   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -0.7277    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -2.7856   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -1.9993    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -3.0283   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    0.2164    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    2.2836    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -1.7632    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -1.2114   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -0.5122   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    1.3437   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823    1.0404   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -1.1683   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -1.3380   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693    0.0519    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -3.5870   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2530   -2.1895    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -4.0187    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    2.6560   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70611666

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.46
10 0.22
11 0.28
12 0.23
13 0.58
14 0.59
15 0.66
16 0.57
17 0.27
18 -0.14
19 0.66
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
30 0.37
32 0.5
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
4 -0.57
5 -0.57
6 -0.65
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 17 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 3 4 15 anion
3 6 7 19 anion
4 8 10 11 13 rings
6 18 20 21 22 23 24 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_CONFORMER_ID>
043572D200000001

> <PUBCHEM_MMFF94_ENERGY>
57.5391

> <PUBCHEM_FEATURE_SELFOVERLAP>
70.226

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411982455521125623
107951 10 17895474714269990931
11796584 16 18341894035637844658
11809386 21 18259977180562726619
12553582 1 18124029298434252879
12633257 1 17417544630304449939
12643181 29 18196093244797812510
12714826 92 18201725102178971249
12760667 363 18342454885558305023
13167823 11 18408324406152460028
13583140 156 17774990311069724600
14251751 18 18341612641896312674
14251751 93 18410011026940794451
14251764 30 18044102486802656003
17349148 13 18187362151657161786
17492 89 18336829809075353311
17780758 139 17703796915774932531
19141452 34 18337674088029520132
20291156 8 18340768247089071283
20626108 58 18187351139461209152
20681677 155 18269551650433934081
21709351 56 18113618984618576060
221490 88 18339080492408388808
22393880 68 18333443236163161080
22950370 63 18121508109771719707
23402539 116 17748825181666452480
23559900 14 18271230690520686104
23598288 3 18201999958310275557
3004659 81 18188483683250136347
312423 11 18187374275785602061
4214541 1 18409166593362601669
44062 13 18408039593891124117
463206 1 18194965377374110803
5104073 3 18413385449717340312
559249 180 18335415717068443481
58051976 100 18408039589723056197
633830 44 16950567687627225668
7970288 3 18123185977079477855
9709674 26 18188494712625594673

> <PUBCHEM_SHAPE_MULTIPOLES>
452.58
11.9
3.14
1.15
9.02
0.28
-0.02
4.74
0.16
-3.75
0.46
-0.02
-0.13
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.218

> <PUBCHEM_SHAPE_VOLUME>
254.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$