52693653
  -OEChem-04262401403D

 36 39  0     0  0  0  0  0  0999 V2000
   -1.6800    2.1530    1.1419 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -1.5746    0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960   -1.1023    0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643   -1.0076   -0.2362 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.8829   -2.2753   -1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.0183   -0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1796   -1.2717   -0.5529 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8959   -0.4245   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    0.5482   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -0.2004   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -2.6183    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -2.0848    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    1.7321   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    0.9780   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629    0.3589   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824    0.1694   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    1.2866    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729    1.9443   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    0.9993    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.1813    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8157   -0.6881   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471    1.5750    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414   -0.4071   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507    0.7103    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -3.4068    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -3.0347   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115   -1.6299    2.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3265   -2.8934    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    2.5011   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    1.1551   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -0.5319   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.8648   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    2.0561    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.5541   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    2.4457    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4748    0.9483    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
52693653

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.08
11 0.28
12 0.28
13 -0.15
14 -0.15
15 -0.18
16 0.23
17 0.04
18 -0.15
19 0.33
2 -0.36
20 -0.11
21 -0.15
22 -0.15
23 0.13
24 -0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.52
5 -0.52
6 -0.57
7 0.91
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
5 1 6 16 17 19 rings
6 16 17 21 22 23 24 rings
6 2 3 8 10 11 12 rings
6 8 9 10 13 14 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
03240A9500000001

> <PUBCHEM_MMFF94_ENERGY>
74.4989

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.944

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16630237078455960096
10299344 5 18411985762682463915
10595046 47 18410298012223629600
10912923 1 18341622498582831280
11443803 9 18129670841764114276
11524674 6 15698284434811261477
11724838 91 18410571791388579034
11963148 33 17917708032752125863
12107183 9 17689441481820690384
12166972 35 18261112993059143364
12236239 1 18411140225060708496
12516196 113 18272651259543551568
12596602 18 17989205932637158512
12616971 3 18335992969015424121
13167823 11 18410296874199253336
13288520 33 18059860597615706693
13533116 47 18335422365947012080
13914758 101 17895189966396338349
14211702 104 18341058458029781815
14251740 57 18129948858727564430
14347332 77 18335981978299809893
15119646 104 18407761417317466827
15183329 4 18259987071655650251
15250474 111 18411978065843249823
1577012 14 18411144614533258661
16993438 75 17752215134502487347
17134984 74 17530681039006591083
17492 89 18195810665961492558
17844677 252 18041001696017661188
17857418 61 18410575071846755449
18681886 176 17846505855114024508
19377110 9 18272662224515671032
20028762 73 18338795607703334282
20511986 3 18411409609889077796
20645477 70 17894912902361200176
21065198 48 18410862031781961832
21267235 1 18059020596491119237
21344244 78 18339630171688943208
220451 1 18340780277160774105
22061861 79 17240483602224203603
22224240 67 14189576343354883933
2303208 19 16009043773376242113
23081809 10 18409737256940357409
23522609 53 18197246747895509745
23559900 14 18265048227512230377
23569914 152 16233032829292012719
3004659 81 18412270519277946124
314194 84 18409174319771384217
34797466 226 16630253601480666228
351380 3 18201999945235378295
3633792 109 18040427777271049421
397830 11 13901613204015052439
4015057 19 18040724705108302153
4073 2 17823145677718356426
4098825 35 18040709230868200749
439807 62 18410293636326766107
504579 68 18334586754157864388
5104073 3 17703513289742183009
5283156 175 18410856560362528065
531348 171 18188203196706624309
559249 180 18412823556837160169
6025842 7 18113905992135656180
67856867 119 18411982472964966304
7495541 125 18060699498469044144
96874 4 18410846655620018931

> <PUBCHEM_SHAPE_MULTIPOLES>
464.32
19.01
2.4
1.07
8.94
0.74
0.06
8.23
-1.48
-1.36
0.21
-0.01
-0.08
-3.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.019

> <PUBCHEM_SHAPE_VOLUME>
252.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$