6443019
  -OEChem-09042101583D

 34 35  0     0  0  0  0  0  0999 V2000
    7.1850   -1.0966   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    2.2507    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -2.9050    0.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -2.4639   -0.6616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    0.1061   -0.0030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876    0.3726   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -0.6680   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3041    1.6926    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    0.5029    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -0.3816   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693    1.9791    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995    0.9419    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    1.0638    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    1.0305    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -0.8333    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    1.3016   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681    0.3472    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -1.3707    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    0.7641   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296   -0.5721   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791   -2.0617   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    2.5542    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -0.8770   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9151   -1.1651   -0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    3.0092    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    1.1655   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    2.1495    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528   -1.4875    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    2.3448   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.7346   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.4119    0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5638    1.3910   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415   -2.0313    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -3.8406    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 33  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6443019

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
4
7
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 0.62
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 0.63
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.45
34 0.5
4 -0.57
5 -0.55
6 0.12
7 0.09
8 -0.15
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 21 anion
6 6 7 8 10 11 12 rings
6 9 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0062500B00000001

> <PUBCHEM_MMFF94_ENERGY>
68.2042

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122906701853620207
10595046 47 18334860571197563460
11045515 52 18113052727472603228
11045977 3 17988636419694374216
11315181 36 17418092122317086937
11405975 8 18343301500220281169
11524674 6 17346313791289670991
11796584 16 18342177743902753134
12107183 9 17616249187387534688
12236239 1 18186804681691821020
12516196 113 18060134340912949480
12616971 3 17458350749247652188
12788726 201 17702381741441747113
12916748 109 9007057989156619936
13167823 11 18408602591215889898
13288520 33 18411418415025676245
14251764 18 18343304769312527945
14341114 176 18411984675845228736
14420673 8 18411421682868177431
14461889 52 18268702974345853704
15042514 8 18337112393229818723
15183329 4 18335416846391758298
15196674 1 18410011065600605930
15250474 111 18262222379027839898
15348495 7 17988071296803798056
15537594 2 17895191078196652362
17492 89 18120655996638910355
17834072 33 18335140903923885356
17844677 252 18411987978854589848
17857418 61 18410571773765585210
19489759 90 17275385374482376065
20681677 155 18334574629407184609
21267235 1 18336269020181279579
220451 1 18260835877922000496
22950370 63 18408604781617731300
23035841 295 18409167697021367368
23402539 116 18408039611166140100
23536379 177 18408323259412302232
23559900 14 18270391806203880513
26918003 58 18131632274805027208
3004659 81 18334012775113437632
335352 9 18411134737042024917
338550 245 18408889555424958710
4073 2 18113904900881634258
4214541 1 18410855460244524641
5104073 3 18343581867327311088
559249 180 18410290290035416063
59755656 215 18271248205956105150
59755656 520 16877946031260069787
6327066 14 17827068516839266957
67856867 119 18263085564675723116
7226269 152 17846219904559878289
7495541 125 18059854004529781792
999808 66 17895488002845836875

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
16.95
2.39
0.65
15.4
1.1
0.01
2.72
0.26
-2.83
0
0.05
0.04
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.874

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$