4602787
  -OEChem-05122407053D

 34 35  0     0  0  0  0  0  0999 V2000
   -6.0581    0.9795    1.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083   -3.2268   -0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    2.2274    0.0342 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3277    2.6645    0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7609   -0.5003    0.5211 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3224   -1.4737    1.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -1.5837   -0.6819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013   -1.1331    0.2652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    1.9134    0.3810 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5827   -0.7344    0.8836 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0746   -0.2891   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.5730    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242   -0.0120   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    0.1897    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    0.1930   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603   -2.0654   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -0.1786   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -0.3902    0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.0666    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109   -0.1444    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    1.0153   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    0.1000   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    0.6813   -0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246    1.2612   -1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -2.2269   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    0.3015   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5298   -1.4524    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -0.5195    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -1.0323    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -0.4289    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    1.5060   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    0.4336   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910    0.8963   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    1.9083   -2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  3  0  0  0
 13 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  2  3  0  0  0
 19 30  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  CHG  4   3  -1   5  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
4602787

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.91
11 0.11
12 0.22
13 -0.15
14 0.62
15 0.03
16 0.69
17 -0.15
18 -0.15
19 -0.18
2 -0.57
20 0.13
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.37
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.54
8 -0.49
9 0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 donor
6 15 18 20 21 23 24 rings
6 7 8 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00463BA300000002

> <PUBCHEM_MMFF94_ENERGY>
83.1731

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.129

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17560796667366006328
10299344 5 18260832609441455662
10319926 262 18130497600137399170
10411042 1 18055070128796855383
10595046 47 18336267933159044844
10912923 1 18260833713200500220
11315181 36 18335700563700041573
12091667 2 16950279589815660855
12107183 9 17831860144560004395
12166972 35 17749111114756400780
12236239 1 18186804690139220508
12616971 3 18040157322526507116
13073987 5 18411696625864210712
13533116 47 17894630362380403552
13668630 136 15719397256671025747
14251764 18 18186522120863565252
14849402 71 18262521519964804452
15183329 4 17676202486028714266
15250474 111 18335976540845170602
15348495 7 17417522635618678266
15716309 27 17967534570853285171
1577012 14 18261116292036644692
16079462 125 16200144375020370992
17780758 139 18411133641487507087
17844677 252 18202004373468324056
17857418 61 18259701207544343790
18927931 339 18201442519322251303
19377110 9 18333731308167499130
21033648 29 16702301230698095313
21267235 1 17749107748139778318
21315759 40 18114181960120326318
21585481 151 18267297648331466730
220451 1 18260271867016750766
2297311 6 18059306447628067693
2303208 19 16988857089400827446
23081809 10 18187087273707928612
23402539 116 18409448115805291119
23522609 53 18116460139523592868
23559900 14 18265889353859960473
300161 21 11743838058464762812
3663271 9 18409445899807907680
397830 11 16987705969646794226
4015057 19 17023475259998620501
4169191 19 13901609884269395490
5104073 3 18201440341098774441
5283156 175 18261108590996784727
531348 171 17749377136345490255
59755656 520 17022625286418732731
7495541 125 18271526493766466416
9996256 80 18334294266932361870

> <PUBCHEM_SHAPE_MULTIPOLES>
438.77
20.12
2.1
1.17
15.22
0.27
-0.02
4.63
-4.44
-3.89
-0.06
1.22
-0.04
-3.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.167

> <PUBCHEM_SHAPE_VOLUME>
238.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$