897563
  -OEChem-05241306473D

 43 44  0     0  0  0  0  0  0999 V2000
   -4.7117   -1.9859   -0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5461   -0.0444    0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    1.9103   -0.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -0.3644    0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779   -1.5174    0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    0.9274   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    0.8616    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -0.3416    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312    0.8950   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277   -1.4462    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400   -0.2611   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -0.7301   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359   -0.4216   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162    0.2448    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4188    1.8364    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    1.5281    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0805    1.1830    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    2.2313   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -2.7411    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741    0.2801    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    0.7239   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7809   -2.9387    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3102    0.1707   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    1.8500   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -0.2633   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -1.2018   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    2.8417    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900    2.2920    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    2.2435   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -1.3005    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9142    2.8445   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2554    2.7766    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008    2.0946   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -2.7645    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6733   -3.5863    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794   -2.8775   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558   -0.7857    0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859   -2.6090    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907   -3.0959    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -3.8868    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9337   -0.4495   -1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2852    1.2270   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3465   -0.1119   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  6 18  1  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
897563

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.17
11 -0.15
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.18
18 0.14
19 0.14
2 -0.36
20 -0.14
21 0.62
22 0.28
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
37 0.15
4 -0.55
5 -0.62
6 -0.14
7 0.03
8 0.43
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
6 5 6 8 9 10 11 rings
6 7 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000DB21B00000002

> <PUBCHEM_MMFF94_ENERGY>
89.6819

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18343866601856897600
10595046 47 18411703201290381280
11315181 36 17846500357566110329
11524674 6 16630805513314929135
11719270 70 17917428692526673670
11991303 11 13840279103521662632
12107183 9 17619914954954453192
12236239 1 18341333318519161496
12516196 113 18060416911016669360
13073987 5 18413109472324992192
13167823 11 18411979148575382806
13533116 47 18412825768639907240
13668630 136 17603309245598981691
14251732 16 18340206396784499280
14251764 18 18131634487224855073
14341114 176 18410296908348072993
14461889 52 18338512067030918810
14933364 13 18411984654517968344
15183329 4 18410013217300145626
15196674 1 18411419505762532210
15716309 27 18272369759113145357
17834072 33 18411702084593505648
17844677 252 18338524040978389196
17857418 61 18411138047511958133
20028762 73 18340202987077072546
21267235 1 18410862035728444728
220451 1 18410303497112722176
22950370 63 18411419497167608696
23035841 295 18411981338887280739
23081809 10 18131632270504934488
23522609 53 18127440957871269448
23536379 177 18412265008550276568
23559900 14 18340198709046461753
23569943 247 17606959491133624546
3004659 81 18333732382426320058
335352 9 18341609340089971941
34797466 226 17346886671745933284
4073 2 18187651353106055570
4214541 1 18412545388384348473
4325135 7 18409450302112696660
465052 167 18201722826120468374
5104073 3 18273496767089922048
559249 180 18340767040683172589
67856867 119 18265055906312830157
7495541 125 17917988395647998552
999808 66 17968672592170908683

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
21.63
2.52
0.69
2.83
1.37
0.02
4.72
1.37
1.22
-0.25
-0.5
0.01
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.314

> <PUBCHEM_SHAPE_VOLUME>
251.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$