56841916
  -OEChem-04262418123D

 34 35  0     0  0  0  0  0  0999 V2000
    1.6111   -2.3661   -0.0177 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.4947    1.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -3.4164   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -2.2328   -0.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684    0.2228   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    0.2864   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.1758    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4197    0.4088   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -0.8283   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    1.6026   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -0.8875   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    1.5240   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1343    0.0708   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.4873    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    2.8395    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981   -0.0157    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.7249    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771    2.8988    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    1.0877   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -0.6574   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    1.0741    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616   -0.6823    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -1.8354   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    2.4369   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385    0.9424   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -0.8175   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.3758    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    3.7699   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8705    0.8721    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0551   -0.0885    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7405   -0.8975    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    1.7729    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    3.8620    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -3.2605    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56841916

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
8
15
20
7
16
21
2
13
18
5
19
17
3
12
4
9
6
11
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
11 -0.15
12 -0.15
14 -0.15
15 -0.15
17 -0.15
18 -0.15
2 -0.68
23 0.15
24 0.15
27 0.15
28 0.15
3 -0.65
32 0.15
33 0.15
34 0.5
4 -0.65
5 0.14
6 -0.14
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 6 8 9 10 11 12 rings
6 8 10 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
036356BC00000001

> <PUBCHEM_MMFF94_ENERGY>
38.824

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18409443708710026145
10411042 1 18051975818484962422
10493431 412 18195804304476851040
10967382 1 18411128160903600204
10980938 120 18412537726051682373
114674 6 18186806842419411891
12035758 1 18410564090311933178
12107183 9 17838910239889557817
12390115 104 17836379511050079225
12553582 1 18196362624619155447
12592029 89 18409164441330805105
12644460 14 18411138026364195483
13140716 1 18193546998678362976
13533116 47 18410583868926156507
13583140 156 16518180402145367117
14252887 29 18113622287712267969
14790565 3 18193284215415928397
15309172 13 18264761241385668477
15475509 35 17240762835797919947
15475509 84 17914060802706895345
15502708 68 18337943592905892628
15906896 17 17624128708539708270
16945 1 18339345436045707116
1813 80 17700428991373765630
18785283 64 18334577974975795716
19591789 44 18193553587205550822
19784866 9 18343303703860218361
20157964 124 18411978062644982925
20645477 70 18336528457580587575
20739085 24 18338808805578061389
21041028 32 18198058080027993113
21065199 12 18335146389024448897
21197605 99 18048044261858295851
21421861 104 18339364067740385969
21524375 3 18123457538996369092
21731228 192 18120649394836372048
22182313 1 18192976158859560660
2255824 54 18413108351027298207
2334 1 17833255798784054020
23419403 2 17827117062257481610
23558518 356 17759796344774491654
23598291 2 17988628689006338927
2748010 2 18048590714525120228
3071541 250 18269276755578950214
3091708 16 9617999413174451302
31174 14 18336263453492220383
33824 294 18408885161393306947
3421961 26 18337956680014069963
42630746 31 18341612637743640229
458136 41 18337393845581764589
465052 167 17749385996578328240
474 4 18268992149603196657
5104073 3 17977086183595217120
58807428 26 18193819643381622400
633830 44 18129664252123648133
7364860 26 18412823568899161918
81228 2 17116047215785933840
81539 233 18334852857082664189
8272917 22 18341899588872315941
9841814 1 18264206920216671779
9999458 23 18335986462319306004

> <PUBCHEM_SHAPE_MULTIPOLES>
356.67
8.06
3.44
0.95
16.17
1.64
0.17
-1.97
2.64
-4.54
0.2
0.36
0.25
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.202

> <PUBCHEM_SHAPE_VOLUME>
202.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$