44257431
  -OEChem-03252313533D

 33 37  0     1  0  0  0  0  0999 V2000
   -1.0592    0.7088   -1.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -2.0351    0.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878    0.3456    1.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    2.3066    1.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -1.6197   -0.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3459   -0.5564   -1.5696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2552   -0.7323   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -2.6378   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -0.3800   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.5701   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1492   -1.1138    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.5523   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495   -1.0386    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912   -0.9164    1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.7511   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808    1.6086   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    0.0174    0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -0.0021    1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    1.3129    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2075    1.5716   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9832    1.2872    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -2.1236   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -0.8397   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -3.3005    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -3.2765   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    1.1203   -2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -2.0553    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.4677    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    2.6206   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8464   -0.2294    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    2.2834   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362    1.6510    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3226    1.9274    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257431

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 0.08
12 -0.15
13 -0.15
14 -0.15
16 -0.15
17 0.14
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 -0.01
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.28
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.53
5 0.14
6 0.42
7 -0.14
8 0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02A3509700000001

> <PUBCHEM_MMFF94_ENERGY>
59.8546

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.172

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 10159694673181078751
10498660 4 16845286103862501961
10948715 1 18272092673350587007
11046707 91 11530476727219237616
11132069 177 17967534562564109039
11552529 35 17606125223542541554
11796584 16 11674873403241368793
12173636 292 18272080651637067822
12251169 10 17821449062414822087
12363563 72 12540701413765838645
12390115 104 18341345447443391316
12403814 3 17822281418486885037
12633257 1 16588035622868810305
12670546 177 12319736959841245601
12788726 201 17612893885668792934
12892183 10 17967820418486472673
13140716 1 17681279085204977622
13544653 18 13479136821381782647
13583140 156 15936949908618684148
13965767 371 18044944471795412629
14178342 30 17968112901833796883
14251764 38 17619345408243403793
14341114 328 18186528717068564905
14576447 43 10087637100713186048
14848178 5 12685098115594846449
15163728 17 17559974138152951153
15209294 21 18409729577480394108
15238133 3 18343021103960915152
15309172 13 17895184528477098454
15534591 1 18202559596601493543
16945 1 18339082708522213351
1798214 20 9871745780342999528
18785283 64 18265899064501909542
193927 3 12179851580255012329
19784866 240 11602831190003527993
19862831 5 12895357702683289510
20261772 1 17895192242396266826
20626108 58 10881696735923514889
20671657 53 8646479726422475827
20739085 24 17603587400892903220
20775438 99 8858943753106614145
20871999 31 11240000053254646461
21069387 34 9727633933835810136
21731228 192 18334295353248221619
21756936 100 18342734156931748228
221357 26 12031782548840193897
22646028 28 8286200565152504192
231179 274 17203611479965986160
23227448 37 17986670570060444969
23559900 14 18195550115659026495
25 1 15626233411182011990
2838139 119 17417807305692556089
392239 28 18044391636726779243
4028521 119 16702021971845433737
427121 178 18267883717254065147
463206 1 7997389604276456449
5104073 3 18042953450265107968
58807428 26 18113621157650702507
633830 44 18272369720073441670
7064713 232 18334296469902749857
7226269 152 17988636398815715024
76465 3 7997970167636738720
7808743 9 18272652376150594104
7970288 3 7997961371486623705
90316 7 17458629986741730077

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
8.93
2.13
1.39
3.01
0.37
0.14
-6.13
-3.67
-1.28
-0.23
0.02
-0.02
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
947.41

> <PUBCHEM_SHAPE_VOLUME>
209.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$