69517747
  -OEChem-05102409183D

 31 32  0     1  0  0  0  0  0999 V2000
   -0.7763   -3.0131   -0.0887 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -1.6760   -1.0248 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386   -1.6424   -1.6636 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -0.9908    0.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412    0.5592    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    1.9888   -1.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533   -0.3790    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -0.7241    0.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8552    0.6644   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.0011   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -0.2141    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    1.4915   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9554   -1.7903   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    1.7473   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.6741    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    1.1635   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946    0.0714    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    1.2801   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173    0.9460    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007    0.1906    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -0.8898    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    2.4953   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    2.6969   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308   -1.6151    1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    1.8668   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    2.0240    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    0.7076   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1077   -0.8898    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089    0.4050    2.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595    0.4621    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -1.2284    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69517747

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 0.03
11 0.08
12 -0.18
13 1.02
14 -0.15
15 -0.15
16 0.71
17 0.08
18 -0.15
19 0.28
2 -0.34
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.34
31 0.45
4 -0.36
5 -0.43
6 -0.57
7 -0.53
8 0.42
9 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 6 acceptor
1 7 donor
6 10 11 14 15 17 18 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0424C1B300000001

> <PUBCHEM_MMFF94_ENERGY>
45.35

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18411424981555723283
12403814 3 18259981587415274301
12592029 89 18338242565510802178
12715332 25 18413668002561646624
13140716 1 18339077211217132544
13583140 156 17313372388667101925
14115302 16 18272374187382962584
14787075 74 17749679574841281921
15295992 7 17274818107664641097
15309172 13 18411700959159073809
15375462 189 18186792570205689520
16752209 62 18199446917880260967
16945 1 18336814321628953716
17980427 23 18192136317456358660
18186145 218 17560787827769858696
18222031 100 13623536791728069745
18769570 83 15554451743049377163
20261772 1 18408889555065892017
20645477 56 18341325660987994728
21267235 1 18186810145327811744
21501502 16 18266456697316914884
21524375 3 18341613702800603451
22182313 1 18193841435681399623
22224240 67 18272373071034006539
23184049 59 18409170991177140561
23402539 116 17846210042708207013
23419403 2 17054201039865469263
23557571 272 17844808281995483576
25147074 1 18190458449489405508
2748010 2 17616234902468466092
4340502 62 17774737389636477763
458136 41 18130235843856957091
465052 167 17968956278686290377
474229 33 18411983572702908155
5104073 3 18339071718196372776
69090 78 18412259549393531588
7832392 63 18338232777807906904
81228 2 17908399687664467387
9999458 23 17676213476274764644

> <PUBCHEM_SHAPE_MULTIPOLES>
366.29
8.56
2.15
1.11
0.7
0.89
-0.07
-2.09
3.45
0.52
-0.75
0.69
0.23
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.617

> <PUBCHEM_SHAPE_VOLUME>
201.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$