9838675
  -OEChem-04242409043D

 42 45  0     1  0  0  0  0  0999 V2000
    0.7497    0.4439   -0.9862 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    2.3029    0.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924    1.7879    0.7582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327    0.5367    0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    1.5665    0.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995   -0.2273   -0.2007 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0181   -1.3985   -0.4305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4217   -0.8145   -0.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8504   -2.3796    0.7293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1931    1.1729    0.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7317   -1.8276    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361   -0.8848   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -2.9013    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643    0.2685   -0.8543 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2543    1.7502   -0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9520    0.8867   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281   -3.5482    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    1.2242    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -0.3301   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.3715    0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.9550   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -1.3671   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -1.8480    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1151    1.0014    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -2.3443    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569   -1.2993    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.3392   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799   -1.2622   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -3.4668    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -3.6162   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    0.8834   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.9965   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.1946   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -4.2690    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -4.0753   -0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -3.2078    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -1.0324   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -0.8552   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003    0.4581   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532    1.7303    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    3.3401    0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    2.5411    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9838675

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
10 0.56
14 0.06
15 0.56
18 0.66
2 -0.56
3 -0.43
4 -0.28
5 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0096205300000001

> <PUBCHEM_MMFF94_ENERGY>
332.0026

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.415

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18411982506828293246
10967382 1 18265620879147712194
1100329 8 17906734695983535970
12035758 1 17402323171628605195
12553582 1 17833829370054831399
12644460 14 18122080723195653721
12716301 132 18191034610651206338
12730499 353 18333725819906085719
12788726 201 17250896226937917306
13027679 85 17543341657796793100
13132413 78 17763176947491919918
13140716 1 18410294726720769938
13380535 76 18268984457073806132
13544592 271 17769363160703261304
13583140 156 16879058844370445041
14178342 30 18337670918248573865
14181834 199 17970045795303046146
14787075 74 17909256228934796479
14817 1 17688038921584738006
14955137 171 17836942100537237467
15490181 8 18267307727643062508
15852999 172 17896022382065024095
16752209 62 17828474001224247202
16945 1 18336543820029771343
18186145 218 18409449172161699557
19049666 15 18197789992822663430
19591789 44 18336845163636560907
20510252 161 17978231887010081315
20691752 17 18335135363115451629
21041028 32 17688600359603915795
21524375 3 18270390715308099564
22112679 90 17766560149023615806
22182313 1 17769114654623521692
22344851 341 18341895203293904034
22802520 49 18129118842847766092
2334 1 18266464385081255038
23388829 49 17615406957069730210
23402539 116 17981026832672358692
23419403 2 16326337480344948599
23493267 7 18120936367914728968
23558518 356 18341620372948332005
23559900 14 18340499937094413340
238 59 17827882240724982063
25 1 18336837415430617302
2748010 2 18265908032181997070
305870 269 18408598149898036937
3071541 236 18047178928467326896
350125 39 18189914156399313706
353137 74 18342733061593794413
4340502 62 18261664965887974023
458136 41 18261410922065360575
474 4 18409445925171990605
5845 1 9261025817612776762
7364860 26 18339636724911912550
7471813 234 17910639152490509951
81228 2 17757562128076998363
84936 182 18341321202537810265
8809292 202 18050011287747955486
9709674 26 18129667529246601956
9981440 41 18196637704399397568

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
5.11
3.5
1.14
1.89
2.46
-0.16
-2.75
-0.77
-1.54
1.44
-0.04
-0.04
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.934

> <PUBCHEM_SHAPE_VOLUME>
214.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
