11795578
  -OEChem-04192404103D

 54 58  0     0  0  0  0  0  0999 V2000
    3.6753    0.5823    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.7845    2.0387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.0467    0.6817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.1122    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023   -1.0945    1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    0.4150    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943   -0.9112    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -2.3659    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    0.4060    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    1.2234    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    2.4007    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363    0.2780   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979   -0.0619   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    2.5310    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    3.1503    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -3.1891    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -0.1679   -1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    0.5096   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -0.2986    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    0.6559   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    0.0693   -2.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    0.4058   -2.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956   -0.5076   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984   -0.6354    1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533   -0.0831   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2225   -0.7397   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    0.5933   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032   -1.4378   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081   -0.0936   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131   -2.1248   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -1.4527   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -1.6644    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -2.9703    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -2.1755    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871    2.8144    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629    3.1778   -0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    4.2056   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -2.6431   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -4.1251    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -3.4356   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624    0.7747   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620   -0.3098    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    1.6938   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.2127   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1334   -0.0064   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    0.5865   -3.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1809   -0.5954   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9851   -0.8313    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2752   -1.0054   -0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643    1.6512    0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110   -1.9717   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.4294    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579   -3.1831   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0076   -1.9877   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11795578

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.36
10 0.12
11 -0.18
12 0.09
14 -0.15
15 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.42
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.14
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 0.33
30 -0.15
31 -0.15
32 0.15
35 0.15
36 0.15
37 0.15
4 -0.24
41 0.15
42 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.18
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.2
7 -0.15
8 0.18
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 3 cation
5 3 4 5 6 7 rings
6 12 13 17 18 21 22 rings
6 13 17 19 23 24 26 rings
6 25 27 28 29 30 31 rings
6 3 6 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00B3FC7A00000001

> <PUBCHEM_MMFF94_ENERGY>
102.0072

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.799

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17749116603645035073
10165383 225 17822008701454782375
10299344 5 17203610389345031886
10591671 39 16515405174957000887
10670039 82 16660638531618960612
10693767 8 18342730802293797550
11991303 11 17895483634073760643
12236239 1 17775005730524491857
13383665 225 16588860158749368055
13540713 4 17972603461471108288
13782708 43 17968947525142300563
13911987 19 18187640276158746883
14028597 1 13973420036424859383
14068700 675 16917347043806346376
15021287 119 17988932184391489937
15064986 266 18339656547014119656
15119646 104 17775007864949112814
15183329 4 18409726253598057466
15198563 99 18042123176762359844
15320294 125 16917344853236226693
15961568 22 15430028829960483599
18393751 57 9871745797897675004
19611394 137 14924811011347386705
19958102 18 17968380031809746798
21057603 130 17703784843275614350
21781051 124 17676491678417883387
21792938 703 18057871640261588703
21792961 116 17530966852611907184
22224240 67 9583517616226234036
23522609 53 17201664313751798704
23536364 44 18335412414070580828
23559900 14 18268708480056395416
23569943 247 18058450911291422010
23576562 1 17677898018335442533
3004659 81 15913054269478137464
3383291 50 18410012147990913562
3459 83 18130506417879467103
3729539 64 18261388901794946994
4015057 19 18343021133999306248
4403749 210 10231458719079385781
57527585 21 17099141353210831791
5758199 1 7997970167631632896
59755656 215 18113335310360328867
6523845 18 18114175367762492303

> <PUBCHEM_SHAPE_MULTIPOLES>
621.25
20.69
2.42
1.78
22.96
0.08
-0.78
-8.35
-7.33
2.01
0.51
-2.79
-0.07
1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1392.463

> <PUBCHEM_SHAPE_VOLUME>
329.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$