66384
  -OEChem-04232412343D

 55 57  0     1  0  0  0  0  0999 V2000
    4.4155   -3.5748    0.5934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2185   -0.3496    0.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -0.5099   -1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068   -0.4279    0.2274 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    1.0485   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.2440    0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    2.2470    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -0.2497    0.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8230    2.5624    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    3.5637   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    3.7503    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -1.4614    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -0.4000   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    0.8783   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8472   -0.9309    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3994    0.7632   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827   -1.1521    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156    0.8202   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0507    0.1472    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5605   -0.3623    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -0.4338   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -1.8674   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -2.3024    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -3.0027   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    1.0024   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    0.4345    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    1.2283    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    2.1542   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    2.2912    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -0.1877    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765    2.6977    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    2.5253   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    3.5850   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    4.4001   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    3.8738    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    4.6691    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    1.6030    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    1.3125   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900   -1.9112    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539   -0.2766    2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2978    1.5786   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -0.1589   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3004   -1.7701   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8035   -1.7291    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4924    0.3800   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1215    1.8705   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8146    0.8500    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1252   -0.0571    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.2132    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245    0.5319    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5943    0.3851   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -1.3856   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -1.3596   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118   -2.2352    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   -3.5234   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66384

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
12 -0.18
13 0.66
14 0.27
15 0.27
2 -0.43
20 0.27
21 0.28
22 -0.15
23 -0.11
24 -0.11
3 -0.57
4 -0.81
53 0.15
54 0.15
55 0.15
8 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 cation
5 1 12 22 23 24 rings
6 5 6 7 9 10 11 rings
7 4 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001035000000001

> <PUBCHEM_MMFF94_ENERGY>
33.3476

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18123470484835433650
10673678 19 17823719636216705548
10835480 77 18408599276097528673
12107183 9 18053674577187771505
12166972 35 18059573534031696755
12403259 415 18113899343278128047
12616971 3 17774997969497151215
12730499 353 18337115665145364336
13073987 5 18411707586847467449
13533116 47 18408046203988444795
13785724 45 17983587303423299142
13878862 14 18267563806720972845
13955234 65 18411982490165376186
14461889 52 18190180281442477691
15183329 4 17095809802840369819
15348495 7 18334015008454454635
17349148 13 17632581509321568599
17844677 252 18411705344621220529
18222031 100 18130225930951300830
20157964 124 18411980282446683993
20369508 70 18335702698383677354
20645477 70 18412548695271802538
20832881 197 18116152173330667754
21033648 29 17749110006775715201
21049683 271 18334867091643299134
21130935 74 18408611370931345083
21279426 13 18188765047159246757
21315764 268 18335134268310339077
2132832 1 18059017168084169280
21344244 78 18129931296320870330
21859007 373 17531790369662451869
22061861 79 18409730630396572519
2303208 19 17968106304859086339
23081809 10 17489871532050980187
23559900 14 18408321073300212075
239999 70 18412267220511558106
244849 19 17896859015834538342
249999 5 18411980299848261920
255183 451 18129390302441128630
3411729 13 18335418019629967168
3421961 26 18409448051470699138
4073 2 18115875259878179475
4144715 1 18260555524322255009
465052 167 18341335474746153894
5104073 3 18335430067181869187
5219985 13 17905610256888722876
59755656 215 18408605885719959532
77188 2 18266741273713349522
8272917 22 18339644537873837136
9658208 31 17313111860414992203
9841814 1 18335699400096577834

> <PUBCHEM_SHAPE_MULTIPOLES>
481.04
16.99
4.09
1.19
34.45
1.53
0.21
-1.23
-1.02
-10.75
-0.38
0.32
-0.39
1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.508

> <PUBCHEM_SHAPE_VOLUME>
281.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$