439533
  -OEChem-06042102413D

 34 36  0     1  0  0  0  0  0999 V2000
    0.2793   -0.8741    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    2.6925    0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    2.8227   -0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    1.7063   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -3.0292    0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -0.6970   -2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9635   -0.7147    0.1570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.3108    0.5314 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0073    1.5274   -0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8923    0.0358    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    1.7220   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    0.4842   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414   -0.7429    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.5364   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.2072   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    0.0277    1.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -1.9249    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.6475   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7767   -1.8760    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8369   -0.4595   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -0.2245    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -0.4682    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    0.4775    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    1.4097   -1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -0.2143   -1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    0.2160    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -2.8814    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    3.4250   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180   -0.6149   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6503   -0.2285    2.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    2.4608   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -3.7826    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3439   -0.8514   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3461   -0.6807    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 20  1  0  0  0  0
  6 33  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439533

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 -0.14
11 0.42
12 0.09
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 -0.15
22 0.08
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.42
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 11 12 13 rings
6 10 15 16 20 21 22 rings
6 12 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
998

> <PUBCHEM_CONFORMER_ID>
0006B4ED00000001

> <PUBCHEM_MMFF94_ENERGY>
59.908

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.864

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18265334998241775410
10622 236 17915433139020758519
11471102 20 18335986449539677816
11796584 16 16370718198075024410
12107183 9 17910688570247074377
12236239 1 17917716820612881979
12553582 1 18411706461012186470
13134695 92 18409730672755453892
13140716 1 18122908904696725968
13533116 47 18343584062076613419
13544653 18 18335144154696923444
13760787 5 18412545409531864551
14386348 63 17676491670133721251
14576447 43 18200866408887453903
15196674 1 18337675221832229992
15375462 189 18202567284629707784
15848702 151 18411703166698319923
16945 1 18409455816782106672
17349148 13 17917712409354739751
17357779 13 18186514389099785741
1813 80 18271259213450629270
18186145 218 17385444302168121385
18222031 100 18271525312687350670
200 152 18341611508103924801
20028762 73 18272930488427180502
20511986 3 17845923109107462689
20645477 70 18260828219594385218
21033648 29 17749378300344956869
21065201 7 16153426160015305019
21267235 1 18411708651656633926
21641784 216 17968960599497834996
221357 26 18260539018667971541
221490 88 18335423401086754388
22224240 67 18200021989159884544
23175994 123 18040440988421926125
23402539 116 18338797797397455858
23557571 272 14548474521866495233
23559900 14 17095520665341037162
25147074 1 18267603324894358912
2871803 45 18114464470405675418
312423 11 18266473026808629628
314194 84 18342455949961231435
33824 294 18408604794861082584
345986 75 18130787798509160400
34797466 226 16443359683783777879
46194498 28 17531247330939901525
465052 167 18342464737443298287
474 4 18126002904215181544
5104073 3 18339364063155275304
5281201 14 17748828514128434573
5283173 99 17896591804671531821
573450 72 17275387599306901755
602551 16 15410608237493225663
7064713 232 17203326663426098183
7471813 234 18202839954934368409
77492 1 17846505867608107353
7970288 3 18337953363920516298
9709674 26 18333454231021047520

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
10.77
2.35
1.09
5.71
0.56
0.12
-4.78
0.62
-3.53
0.08
1.77
-0.16
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.511

> <PUBCHEM_SHAPE_VOLUME>
218

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
