51573356
  -OEChem-04192423353D

 34 36  0     1  0  0  0  0  0999 V2000
    1.6695    0.4450    0.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -0.4856   -2.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9562   -1.3671   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    2.5231    1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -0.8305    0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818   -1.5732    0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    1.4835   -0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -3.0924    0.8939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    1.9362   -0.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8677    0.2564    0.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -0.8189    0.2920 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7526   -1.1331   -1.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1181   -0.4921   -0.9220 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7809    0.7770   -0.1402 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9041    1.3510    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    0.2365    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -1.8937    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -0.2448    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256    0.6582   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122    2.2645   -0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -1.5377    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7693   -2.2097   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088   -0.2547   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    1.5490   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683    1.6083    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    0.6484    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -0.6719   -2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857   -2.1699   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    2.8706    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -3.8935    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419   -3.2747    0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    3.2954   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961   -0.6967    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    0.9312   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51573356

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
11
12
8
7
10
4
5
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.9
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 0.11
17 0.27
18 0.23
19 0.41
2 -0.68
20 0.47
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.88
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 donor
3 7 9 20 cation
4 5 6 8 17 cation
5 1 11 12 13 14 rings
5 5 6 16 17 18 rings
6 7 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0312F26C00000001

> <PUBCHEM_MMFF94_ENERGY>
51.1668

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.262

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261950726983953533
10608611 8 18412825802456423912
10646746 165 18407760322433180588
10871710 139 16973919399515369932
11132069 177 18335420200998736057
11640471 11 16806756016447378692
12173636 292 18334853909629083711
12236239 1 16805328794541087854
12403259 226 18192993716637938878
12403259 415 18261955146183391853
12500047 106 18334861619254025142
12553582 1 17469343868044522018
12633257 1 18335404795293872376
12788726 201 16664891636180261698
13965767 371 17317316216427589389
14178342 30 17968374675547990882
14787075 74 18271516602762719257
15219456 202 18343586269594649834
15295992 7 18339091397055975731
15375358 24 18341330080087167177
16945 1 18190185761387905046
18186145 218 18269844133332507977
19786989 88 17561367278997823436
200 152 17060338478947278151
20510252 161 18411421721913033297
20645477 56 18336265725181916224
20645477 70 17632583725603594246
20905425 154 17398972942138899213
21524375 3 18262240993426260067
23402539 116 18409725149527549807
23526113 38 18056777433129244462
23557571 272 18194417790307139022
23559900 14 18408891741673731166
2748010 2 18337405927567419555
350125 39 17899980430756756979
351380 180 18341327803854629702
495365 180 17774994700610229496
5104073 3 18411140238193349299
633830 44 18271518681374020357
69090 78 18343300358011966967
7097593 13 17969195946525253568
7364860 26 17831860153430045979
77492 1 16805328820247692014
81228 2 18116441521019088819
9709674 26 18341051908167231918
9925002 15 16473177640633975870

> <PUBCHEM_SHAPE_MULTIPOLES>
358.23
7.24
2.54
1.09
0.14
0.18
-0.31
-2.72
0.48
0.15
0.67
-0.78
0.04
1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.966

> <PUBCHEM_SHAPE_VOLUME>
190.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$