8364
  -OEChem-04172421013D

 40 40  0     1  0  0  0  0  0999 V2000
    0.2475   -0.1361    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -1.8608    1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -2.1560   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573    0.1377   -0.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4872   -0.6267    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    1.5548    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891    0.0854   -0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -0.7280    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0056   -0.6728   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    1.6060    1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2070    0.0415   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.8091    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -0.0895    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -0.7982   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    1.2867   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   -0.1033   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    1.9816   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    1.2867   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883    0.2778   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.6157   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828   -0.8083    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154    2.1751   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    2.0398    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    0.2322   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092    1.0795   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -1.7186   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -0.8640    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206   -1.6669   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1854   -0.8269    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977    1.0765    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    2.6470    2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    1.1791    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1175   -0.5435   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465    1.0247   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0787    0.1818   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.8553    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216   -0.6315   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    3.0642   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.8280   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -2.4584   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 40  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 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8364

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
562
155
23
373
169
536
519
595
597
546
32
48
470
418
630
482
592
54
463
3
113
21
103
325
265
599
335
14
228
184
246
605
117
2
84
257
77
344
27
153
196
138
73
385
198
12
290
436
492
566
66
49
190
411
162
419
403
377
156
328
41
491
10
65
199
81
174
236
225
495
611
8
242
365
241
80
607
349
9
116
35
423
443
99
13
87
404
194
4
628
581
82
590
18
390
564
51
391
141
149
61
229
233
26
148
189
56
146
362
125
70
560
208
166
161
7
159
110
33
45
79
416
203
282

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
12 0.63
13 0.09
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
3 -0.53
36 0.15
37 0.15
38 0.15
39 0.15
40 0.45
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 donor
5 4 5 6 7 9 hydrophobe
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000020AC00000001

> <PUBCHEM_MMFF94_ENERGY>
34.8282

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17240489065459728880
10693767 8 18200038318525876102
11471102 20 18335425673382877884
12236239 1 18342176653102210437
12730499 353 18113623390896682826
12788726 201 17917431995698934875
13533116 47 18413387609737755719
13899415 154 17775287205632675057
14528608 73 18334290989872295695
15048467 5 18113612392450308197
17834072 33 18412543223646712119
1813 80 14333134086902530138
18186145 218 18335996285426060370
18222031 100 16845281774999294553
200 152 18343300362491297025
20612939 158 18333740109156771294
20645477 70 18408885096995678094
21424621 283 16370998539766158189
221357 26 18410855447491615332
23352939 185 18411698799207755545
23402539 116 17917992763571709477
23402655 69 18410011048188517886
23424782 7 17967818306027701339
23557571 272 16271939189731641793
23559900 14 18339639052673144625
2871803 45 18334293162682927872
29717793 49 18131355184868405462
312423 11 18200883876456032555
335352 9 18334299769529448806
3545911 37 18334015024943045294
474 4 18114468958699305540
59755656 520 17240757427933420971
6327066 14 17900545880867351404

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
14.6
1.81
1.06
17.21
0.15
-0.35
-0.07
6.18
-1.72
-0.39
0.72
0.31
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.159

> <PUBCHEM_SHAPE_VOLUME>
207.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$