64393283
  -OEChem-04262403273D

 34 35  0     0  0  0  0  0  0999 V2000
   -6.7946    0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4753   -1.3805    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662    0.1165    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546    2.0992    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    0.8148   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864    0.4449   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -1.5269   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774    0.6372   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.6497    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227    1.7468   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4445    0.2827    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993   -0.8269    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    1.5697   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -0.1700   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    0.6474    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    0.0462   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -1.3407   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -2.0755   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282    0.8639    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2771   -1.2329    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.5572    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    2.7554   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    1.7815   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -1.8529    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598    2.4377   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    1.4618   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    1.7284    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.8702   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736   -3.1603   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3709   -1.1832    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814   -1.7663    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9815   -1.7672   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710    0.6774    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  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 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64393283

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 0.43
12 0.08
13 -0.15
14 -0.15
15 0.69
16 -0.15
17 0.09
18 -0.15
19 0.16
2 -0.57
20 0.63
21 0.28
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.37
28 0.15
29 0.15
3 -0.65
30 0.15
34 0.5
4 -0.57
5 -0.55
6 -0.55
7 -0.62
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03D6904300000001

> <PUBCHEM_MMFF94_ENERGY>
72.022

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260824947652576512
10299344 5 18131634487177304307
10411042 1 18122343468648661154
10595046 47 18411981334407749017
10835480 77 18336540517680534101
10968037 39 18409166619759886583
11315181 36 17530689827284696153
11524674 6 15841550799826312151
11719270 70 18342734079976342898
11724838 91 18334293193085101414
12107183 9 17547010723740437321
12236239 1 18411982429877493561
12516196 113 18343019995205075457
12730499 353 18343586239878402170
13073987 5 18338798914304944833
13167823 11 18411134693411889083
13288520 33 18412544315412345925
13533116 47 17703509896407171694
13899415 154 17203610401876707792
14123256 10 18413107273095793823
14251718 22 18410011031209069713
14251732 16 18410575097896133947
14251764 18 18408322185453998923
14341114 176 18411423886286289341
14461889 52 18335700585201557810
14528608 73 18412827984547554820
14933364 13 18413109450470386393
15196674 1 18338798918357240871
15716309 27 18272651238685594631
17834072 33 18341892983017370830
17844677 252 18339649931894182228
18335252 98 18410015459790279187
19427546 62 18335142046638471618
19489759 90 14779264198912485709
20281389 69 18260264135738202500
20645477 70 18269557148293013030
21267235 1 18341056245841497319
21315763 28 18410292489195769714
220451 1 16272205280256545007
22224240 67 17968093153584491970
22896161 15 18410856585937146511
23035841 295 10592045756467982485
23536379 177 18410573955086738784
23559900 14 18338510950065569529
239999 70 18200035036996417942
300161 21 18261107456877199837
3004659 81 18336548214525418978
34797466 226 17846787320999400404
3545911 37 18411981364525215492
4073 2 18041285456006618226
4214541 1 18338797810762334021
4325135 7 18411699897948490215
4340502 62 17385723595470582458
4463277 17 18411982451389415665
5104073 3 18262522485376638185
542803 24 17132114619710055313
67856867 119 18261678189612639989

> <PUBCHEM_SHAPE_MULTIPOLES>
393.75
19.55
1.78
0.59
4.02
0.02
0
-1.05
0
-0.69
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.503

> <PUBCHEM_SHAPE_VOLUME>
216.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$