3885599
  -OEChem-04232416583D

 34 37  0     0  0  0  0  0  0999 V2000
    2.8681   -1.7153   -0.4127 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -1.7419    0.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8162    0.6838   -0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    0.7914    0.1819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7307   -0.5242    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489    0.6532   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317   -1.6091    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3675   -0.6213   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    0.7187    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366   -0.4943    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755    1.8676   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821    1.8985   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104    0.7546    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584   -0.8781   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895    0.4578    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -0.2671   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -0.3079   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710   -1.3680   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746    1.3322    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7266   -0.4817   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    0.8512    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517   -1.2936    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -2.5969    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109   -0.9148   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4453   -0.5575   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -1.4292    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3270    2.7897   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    2.8524   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    1.7274    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -1.2761   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8681   -2.4074   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    2.3753    0.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502   -0.8406   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175    1.5258    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  3  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3885599

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 0.04
15 0.23
16 0.33
17 -0.11
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 0.08
6 0.08
7 0.28
8 0.28
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
003B4A1F00000001

> <PUBCHEM_MMFF94_ENERGY>
64.3757

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.64

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341039814283047456
10595046 47 18335422348724970736
10638233 991 15338833209707084264
10835480 77 18411693253903764645
10968037 39 18408322194624013343
11287383 113 18412263935082538112
11315181 36 18202003235871566385
11524674 6 16702302373513104095
11719270 70 18271802394308572254
12091667 2 16732985310600885669
12107183 9 17544473055404251912
12166972 35 18335706052895813732
12236239 1 18113337474954923088
12516196 113 18201999936503343624
12616971 3 16916777505183519700
12730499 353 18131353012527771286
13073987 5 18340767049067314136
13288520 33 18409730669188038373
13402501 40 18412545422496017626
13533116 47 13614253542678539036
13668630 136 14851609864432330362
1420 363 18413110562850929446
14251718 22 18408885131196712528
14251732 16 18410855486251497448
14251764 18 18059860571755907521
14341114 176 18413111662578873996
14461889 52 18410569626619742858
14933364 13 18412827984415906720
15183329 4 18334012761843609146
15196674 1 18411419488503437800
15537594 2 16917062248482266822
15716309 27 18060137643774136695
15927050 60 17480296108254427636
17844677 252 18412550894490334360
18222031 100 17167864162630313076
18681886 176 18409164437710973464
18927931 339 18335426768478446479
19489759 90 17894349969144607833
200 152 18060136522465847585
20645477 70 18129946668262373958
21054139 6 17749107815683421050
21236236 1 18341333310583237697
21267235 1 18410580586516185101
21315763 129 18335983095429124332
21623969 137 17847065471486833750
2297311 6 18412831265528412221
23035841 295 18334857212358752899
23402539 116 18187362138487253999
23536379 177 18410855443259574688
23559900 14 18337946896168532937
23569943 247 17534055264810934794
239999 70 18272093765005678902
29717793 49 13551186668016172362
3004659 81 18333450933076897424
329604 57 18201722847152596024
335352 9 18408600358782579149
34797466 226 17703798037463055500
3545911 37 18412544301741512468
4073 2 18114187458058442562
4214541 1 18410293575569606293
4325135 7 18410293627130040308
474229 33 18342176673949682798
5104073 3 18270678667322093200
542803 24 14045739326882276232
59755656 215 18408324363198025550
59755656 520 17385438847301933659
67856867 119 18115030825909895436
7495541 125 17989202676925516264

> <PUBCHEM_SHAPE_MULTIPOLES>
419.3
19
1.8
0.67
4.08
0.02
0
-2.66
0.35
-0.77
-0.01
-0.05
-0.04
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.835

> <PUBCHEM_SHAPE_VOLUME>
227.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$