13217296
  -OEChem-04272400023D

 41 41  0     0  0  0  0  0  0999 V2000
    4.4369   -0.4657    0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -2.4503    0.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.1547   -0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    1.5486   -0.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -0.4129    0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517   -0.2213    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    0.4786   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    0.5653    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4658   -1.5626    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -0.1543   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511   -1.1564    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7354    1.1665   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -0.8379   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    1.4851   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    0.8151   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    0.4957   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    0.0487   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -1.0560    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790   -3.2596   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    2.8186    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9715    0.3634   -0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -1.2349    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3213    0.7344    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243    0.0336    2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492    1.5426    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1200   -2.1135   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5481   -1.4239   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736   -2.1906    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -1.6483   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    2.5173   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    1.7633   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -0.8899    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -2.1440    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -0.7742    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315   -0.6994    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672   -4.2561   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -3.3502   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -2.8405   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    3.5718    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    2.1103    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    3.3208    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13217296

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.08
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.18
16 0.62
17 -0.14
18 0.28
19 0.28
2 -0.36
20 0.28
22 0.37
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.73
6 0.3
7 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00C9AE1000000001

> <PUBCHEM_MMFF94_ENERGY>
77.8801

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18272091626116752785
10912923 1 17917996079660774467
114674 6 18188496765562882058
12107183 9 17766572248632038225
12236239 1 17918277549846717033
12596602 18 17846223293267325977
12616971 3 18130780174762945989
12730499 353 18338243755385268554
13073987 5 18341058480284541289
13140716 1 18337942507001710402
13167823 11 18413389822326278343
13533116 47 18341337721266425611
13955234 65 18413388722445411666
14252887 29 18340206276398879378
146900 427 18201157753720298129
14849402 71 18342173427746185416
15183329 4 11674870092470293299
15250474 111 18129933590071555959
15475509 35 16806146797502582312
15880784 105 18411706504425921123
17492 89 18268711619455948703
17834072 33 18412826910821542015
17844677 252 18409172082790027829
17857418 61 18408881846137854095
17859628 70 18341335496215514166
18222031 100 15936407853491429453
19377110 9 18131342047032912593
20028762 73 18411414020821276771
20645477 70 18407760322169495086
21065198 48 18272658931119740873
21197605 99 18265901439713990835
21267235 1 18409173181800203318
21637258 2 15285904812080284752
23557571 272 17385721362050509549
23559900 14 18114468945397483841
239999 70 18040155127845594002
33824 294 18335138704473277434
3421961 26 18337954480716618198
4073 2 18115033012955207595
4214541 1 18334293124777380141
42630746 31 18413389847679123414
4340502 62 18341046436484430896
465052 167 18041274388308211498
5104073 3 18335137562318348209
542803 24 17703795829765332521
621550 34 18334288790438077516
8272917 22 18413395327920275638
9709674 26 18333737892500433419

> <PUBCHEM_SHAPE_MULTIPOLES>
383.13
14.25
2.68
0.95
23.71
0.83
0.21
1.3
4.23
-4.11
-0.21
-0.04
-0.03
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.126

> <PUBCHEM_SHAPE_VOLUME>
224

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$