109467
  -OEChem-10261508233D

 45 45  0     1  0  0  0  0  0999 V2000
   -0.0513   -1.7964   -0.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890   -1.0495    1.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -0.6411    1.8415 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -1.0803   -0.7647 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9477   -0.1238   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240   -1.5597    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    1.0943    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -2.2609   -1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -2.4930    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    2.0089   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    2.4481    0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -1.1134    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050    3.3658   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784    2.0255    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -0.4343   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -0.2247    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6631   -0.0282   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    0.4161   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    0.6124   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113    0.8345   -1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -0.5385   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    0.2258   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -0.6855   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338   -0.6987    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -2.0732    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887    0.7616    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6544    1.6753    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -1.9054   -2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724   -2.9110   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2879   -2.8644   -1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -3.3864   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -2.8526    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    2.3578   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    3.6283   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    4.2945    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    2.8861   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    1.4247    1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    1.4604    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160    2.9160    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -0.1711   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719    0.5960    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362    0.9424   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795    1.3344   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044   -1.1189    2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -0.4721    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
109467

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
51
197
137
118
262
538
16
351
223
239
330
148
14
114
23
13
11
447
212
102
78
5
254
386
75
97
27
82
50
178
501
151
112
456
2
324
221
507
93
79
4
21
172
71
22
63
39
69
232
484
532
53
169
467
301
171
6
138
444
96
17
296
304
30
369
175
15
66
186
423
37
174
319
241
255
184
65
91
342
121
85
182
247
387
55
536
12
3
127
180
74
300
99
158
181
111
339
357
485
413
52
76
162
442
509
132
273
544
292
145
542

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.29
11 -0.28
12 0.63
13 0.14
14 0.14
15 0.09
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.9
33 0.15
40 0.15
41 0.15
42 0.15
43 0.15
44 0.4
45 0.4
7 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 8 hydrophobe
3 11 13 14 hydrophobe
5 4 5 6 7 10 hydrophobe
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001AB9B00000001

> <PUBCHEM_MMFF94_ENERGY>
52.5998

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17688057582864529016
104564 63 18126007061822391616
12596599 1 17917993897084399470
128993 33 17755297112786405000
13402501 40 18261107499938045612
14251745 187 18337380565775246980
14251757 17 18260267404229329268
14957384 54 14346620615014408671
151778 21 18046358688382721765
15210252 30 18041001683391482316
17093844 170 18335969896873557636
17357779 13 18270690757866046852
18186145 218 18410859840995219466
18219364 16 18335424607392335555
18981168 100 18264189465527284819
19930381 70 18412545444139444847
21639500 275 18343297102073146594
23559900 14 16806164328842132979
238 59 18121751045315534021
2803657 2 16891431275329258460
3323516 105 18408322202791948269
3524813 1 18186238433255965414
6438718 38 17555171346318423145
81228 2 17186702927997739195

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
7.45
3.09
1.78
2.7
1.49
-0.05
0.07
1.98
-3.04
-0.23
1.02
-0.18
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
793.8

> <PUBCHEM_SHAPE_VOLUME>
232

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
