30219
  -OEChem-04192423563D

 53 54  0     1  0  0  0  0  0999 V2000
    0.9446    0.7586    1.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    2.7109   -2.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068    1.1383    1.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1215   -0.1606    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    1.8744   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    1.0797    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    2.0247    2.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -1.0792    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    1.7627   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.9691    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    2.1702   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    0.5463    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    0.6836    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -0.8553    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    2.0469   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    1.6509   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259   -1.2258    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633   -2.3540    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9847   -2.6117   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -2.6286   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308   -2.9695    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -3.9294   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -1.6022   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    0.0601    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.6864    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384    2.1748   -0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    1.5114    3.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    2.3111    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632    2.9401    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -0.5990   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -1.3596    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    2.6992   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    0.5827    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5054    1.2823    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    0.1498    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -1.5998    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -0.9006   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    1.8707   -1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7622   -1.2033    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3049   -0.4780   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -3.1280    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3249   -3.3655    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285   -2.6430   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1177   -2.2524   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6655   -3.9643   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6144   -2.9768    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752    2.8113   -3.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -3.7688   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -4.6477    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664   -4.3808   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -1.9025   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -0.5926   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442   -1.5280   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 15  1  0  0  0  0
  2 47  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  2  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30219

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 -0.14
11 -0.18
12 0.14
13 -0.15
15 0.08
16 -0.15
18 -0.29
2 -0.53
20 -0.28
22 0.14
23 0.14
26 0.15
3 0.42
32 0.15
35 0.15
38 0.15
41 0.15
47 0.45
5 -0.29
6 0.08
8 0.14
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 21 hydrophobe
3 20 22 23 hydrophobe
4 12 14 17 19 hydrophobe
6 1 3 5 6 9 11 rings
6 6 9 10 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0000760B00000001

> <PUBCHEM_MMFF94_ENERGY>
48.4038

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18409174298602554623
10692045 39 11527675133232560052
12623949 98 18272376398827020007
12633257 1 16486971834485662535
12892183 10 18060412556225922993
13103583 49 17631465466079451083
13533116 47 18201440341536559211
13583140 156 17631433675085687889
13690498 29 18041848294459233557
13955234 65 17916297406704266976
14251740 57 18411699928451533219
14251764 30 18269278971777384710
15238133 3 11095879385064505618
15342816 4 17531229687082685753
15475509 35 18059578026562453706
15510800 12 18339626867957096271
17492 89 18412825794066787089
17859628 70 18341891947893394416
1813 80 17968088764012046277
19752476 56 8862949372285476059
20505436 4 16341727555205912136
20645477 70 17823130306373535269
20693207 138 18337947883857679296
20715895 44 8646774382527321614
20775438 99 18043814401290995226
20775530 9 18342164562226583575
21033648 29 13542200359619704691
21307412 95 18192707835468148079
21344244 246 18335714858121401484
21401589 2 9367049095796990727
21641784 216 15864064356713636549
21968339 14 12685088202868212550
22620623 9 17823690867998307109
23559900 14 18411412878491357713
25222932 49 16985459744842979975
2838139 119 10954040202958544082
4463277 69 18408878560186932517
46194498 28 17532367754853093063
484985 159 17622168962339117298
5104073 3 17561091310881265379
5372103 7 15069768476679810502
58807428 26 13758070766544069037
6327066 14 9621238011679082655
7970288 3 18056482751165378926
8863177 126 18343301448654286563

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
13.77
4.25
1.69
19.08
3.31
-0.11
21.45
-0.38
-2.25
-1.22
-1.28
-1.48
2.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.521

> <PUBCHEM_SHAPE_VOLUME>
267.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$