3733033
  -OEChem-06042102433D

 53 56  0     1  0  0  0  0  0999 V2000
   -4.2646    0.5348    1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -0.5172   -0.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1969   -1.9816   -0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4368    0.9089   -0.8053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053   -2.0347    1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    3.2602    1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -1.7474    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    1.6747   -1.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653    0.3480    0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951   -1.0779   -0.5134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5095    0.2738    0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9494   -1.6902    0.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2804    1.1772    0.2319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7973   -0.6989    0.4501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6341    2.4825    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -0.2294   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.1264   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.9625   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -0.8282   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    0.3628   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    1.2627   -1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    0.6547   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -0.3602    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071   -1.4547    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.1744    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382   -0.6518   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    0.4797    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -0.4762   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530    0.6551    1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    0.1770    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961   -0.1653   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7895   -0.9552   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0099    0.1271    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -2.6149   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8584    1.4337   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -1.1044    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0132    2.2882    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779    3.0556    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8771   -1.6229   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2473    0.3726   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -2.4801    2.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7042    4.0829    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -2.0667    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344    1.6631   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    2.1958   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -2.2555    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1624   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    0.8588    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324   -0.8716   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424    1.1651    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6323    0.0582   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4026    0.3364   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5145   -1.2547   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 39  1  0  0  0  0
  4 11  1  0  0  0  0
  4 40  1  0  0  0  0
  5 12  1  0  0  0  0
  5 41  1  0  0  0  0
  6 15  1  0  0  0  0
  6 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3733033

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
585
519
337
479
82
1
400
49
427
432
369
78
316
273
88
247
136
134
507
5
67
575
518
154
127
6
305
158
194
407
2
80
329
447
365
371
115
389
98
57
323
296
192
456
85
60
30
141
217
577
232
86
28
133
397
39
312
338
223
342
73
437
76
537
557
40
23
464
402
22
566
473
10
25
303
21
351
33
343
229
9
462
311
71
19
156
105
79
157
531
83
7
562
166
270
318
36
442
70
162
3
66
404
395
84
201
515
128
15
547

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.09
21 -0.15
22 0.47
23 -0.01
24 -0.07
25 0.03
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 0.28
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
6 -0.68
7 -0.16
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 1 10 11 12 13 14 rings
6 16 17 18 19 20 21 rings
6 25 26 27 28 29 30 rings
6 7 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
0038F62900000004

> <PUBCHEM_MMFF94_ENERGY>
112.6835

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.367

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17847059991118762428
10050765 1 17898280603303138366
100830 39 18131070407252274337
10299344 5 16877661270965653754
10554248 39 14549022074700367460
11135609 99 18043815505830994911
11315181 36 18411418415273303725
11963148 33 17604140523888455458
11991303 11 15697703896197104037
12104220 1 18409444765852665245
12236239 1 18342739606944624967
13885169 127 18343584023263470054
14251764 18 18040434408558149062
14251764 46 18273495680252387302
14294032 229 18041559144513394604
14849402 71 18264210378098511284
14856354 85 17894917347141135903
14933364 13 17988924470513635754
15131766 46 16627407056508622328
15183329 4 17821447962708009018
15301273 46 18412544297778848254
15419008 47 17561078107820098905
15461852 350 17489299811405069205
15849732 13 17917711318522457724
17093844 174 18409448085861761057
18608769 82 18334292072330648260
19377110 9 17386002824126422048
20511986 3 18336254636467745553
21130935 74 18410009901876128282
21150785 3 14333123083111901645
21267235 1 18040997354585835886
21792961 116 16343989075015143846
22224240 67 18334289881955700378
22311459 1 17894629262700094230
23522609 53 17605584130894129812
23559900 14 12107794042167684703
23569914 2 16625406842266404072
24771293 8 18334300868550791036
2838139 119 13398629450462024722
335352 9 18040715904983777462
4017518 198 18201722864159152534
4325135 7 16949998136810003022
44802255 64 16988557975426306421
4938544 92 18337390444685253181
5028188 123 18341615962681486494
5104073 3 18263919956266391530
5219985 9 17240480317017698484
5758199 1 18261111863935970330
58083652 198 17168147870536889597
59682541 35 18187081797830302616
59755656 520 14764341652648626541

> <PUBCHEM_SHAPE_MULTIPOLES>
585.14
25.81
1.98
1.21
22.66
0.76
0.1
0.56
3.55
-4.39
0.5
0.13
0.25
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1275.472

> <PUBCHEM_SHAPE_VOLUME>
315

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
