24818215
  -OEChem-04232406053D

 40 41  0     1  0  0  0  0  0999 V2000
   -2.5617   -2.0463   -0.2188 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -1.6874   -1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -0.6755    0.5289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    0.6496    0.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1772    0.0675   -0.8554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    1.3850   -0.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    3.0120    0.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    1.2565    0.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1453   -0.0650   -0.1286 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8209    1.8397   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -1.0618   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660    0.8323   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556   -0.4601   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    2.2939    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -1.4453   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -1.9561    0.7616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6987   -3.3305    1.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -0.3314   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    1.7228    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    1.0539    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528    0.1544   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    2.7335    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    2.1608   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.3935    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -1.9619   -0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    1.2688   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822    0.6128    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   -1.1818   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -0.2619   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.5159   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    3.2309    0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    1.9412    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -0.5868    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -1.2686    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -3.7000    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -3.2841    1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -4.0669    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8933    1.9743   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    3.3006    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    3.7521    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24818215

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.28
15 0.57
16 0.29
18 0.57
19 0.27
2 -0.57
3 -0.73
33 0.37
38 0.27
39 0.4
4 -0.57
40 0.4
5 -0.71
6 0.3
7 -0.88
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 17 hydrophobe
1 2 acceptor
1 3 donor
1 6 donor
1 7 donor
4 4 6 7 19 cation
5 4 5 6 18 19 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10

> <PUBCHEM_CONFORMER_ID>
017AB22700000001

> <PUBCHEM_MMFF94_ENERGY>
18.9467

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18336537287696049365
10608611 8 18267866266828282802
11552529 35 12324249385716196793
11578080 2 16700317862172063426
12500047 106 18261393394668303162
13464514 151 18196380225194401103
14251751 93 18342734100601346885
14251752 14 18335993021688785404
14251757 17 18201728310239830110
14251764 75 17839189502510711905
14931854 50 18341608183736512821
15196674 1 18412825789281495068
17834072 32 18338519642662599413
19930381 70 16682311349058979775
20510252 161 18264209278364785475
20645477 70 17632031814101505494
21524375 3 18410571756343311335
221357 26 18272931648019760013
22182937 141 18340498811069020745
23557571 272 18193563482578365054
23559900 14 18272083963632112976
351380 180 18342453763817129037
4028521 119 18410005546593835613
474 4 18263924345949457129
633830 44 18339075978171199999
9709674 26 18268147754573798754
9981440 41 18335415772919479947

> <PUBCHEM_SHAPE_MULTIPOLES>
364.09
9.06
3.31
0.96
4.16
0.11
0
-4.05
1.92
-2.32
-1
-0.14
0.4
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
727.959

> <PUBCHEM_SHAPE_VOLUME>
216.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$