363863
  -OEChem-03252301143D

 33 37  0     1  0  0  0  0  0999 V2000
   -0.0279    0.5428    1.9382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -1.6551   -1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320   -0.4331   -1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595    1.7345   -0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    1.3140   -1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -1.6985    1.0066 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8494   -0.5756    1.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1472   -0.8969    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -2.4856   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -0.1064    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    0.3623    1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.6588   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -1.2528   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    1.3193    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434   -0.2904   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.9133    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    0.9539    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -0.1714   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529    1.3856    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.8470   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    0.8517   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -2.3707    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.9324    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -3.0853    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215   -3.1876   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -2.2293   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    2.2915    1.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087    1.3522    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.5919   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    2.1791    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9379    1.3317   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795    0.6964   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    2.0161   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
363863

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 0.56
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
33 0.45
4 -0.36
5 -0.53
6 0.14
7 0.42
8 -0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 6 7 8 11 rings
5 3 4 15 17 21 rings
6 10 12 16 18 19 20 rings
6 2 6 7 9 10 12 rings
6 8 11 13 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>
00058D5700000001

> <PUBCHEM_MMFF94_ENERGY>
66.4097

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.31

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411132533064483733
10756046 5 17773042959738054767
10863032 1 18408321094527225818
1100329 8 11110339177928228082
11640471 11 17676762158389013938
11796584 16 12751234835565052861
11961588 58 18263922318799123108
12251169 10 12035736409295436243
12633257 1 11891339776365896980
12670546 177 17918274250984955293
12824470 246 13110699202619861006
12892183 10 13045934707594807468
13103583 49 9223235165058747989
13134695 92 16953367980808740530
13583140 156 16226333723665032497
14178342 30 12613050404039452393
15061688 2 17458346346610579398
15163728 17 17968675868566089502
15188451 53 8069733071648575801
15209289 33 10519990365479596644
15209294 21 15357982312700908608
15210252 30 18411417293396407160
15475509 35 12247098888658093741
16945 1 18060703866202675955
17804303 29 11025793142001721627
1813 80 11743843590192684322
18186145 218 18059862795847444538
192875 21 18201157651120780066
193927 3 13254805663037653188
19784866 135 11815625168073152719
19862831 5 17775569727716320320
200 152 15626235619269702144
20361792 2 12895068500791557243
20645477 70 15625642995213412849
20775530 9 13037532175464452124
20871999 31 17489873721846088505
21033648 29 13840250490512741839
21637258 2 13182741429054008684
21713013 43 16845568742706576653
21731228 192 14923948972112347536
21731516 1 12319739141842809434
21756936 100 15287359620461706078
22149856 69 15070046439196574689
22182313 1 17700405068516566602
22393880 68 17846495928695140508
22907989 373 17980221977550231276
23114952 82 18198345052546888831
23184049 59 13262388969032860850
23557571 272 18262528116290220299
23559900 14 18058442110897910902
238 59 17846784026780342814
25 1 18271542913473665170
2748010 2 17483944248647595499
2838139 119 18113617915314573116
2871803 45 17418089927324878765
3323516 105 17346592014933627947
3472631 163 17821446880703402557
3737641 26 10015047338884933652
4028521 119 18413672426135465892
474 4 17748826306362315045
5262128 65 16917083160841723376
57724786 102 16950288390741980812
58807428 26 12035725380310550249
7970288 3 12751239207246116709
83771 10 11527951149131536042
8509985 295 11891334214805261479
90316 7 9007064586548425771
960060 61 16415186871986958501

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
8.69
1.87
1.61
1.58
0.62
0.09
-5.28
-5.03
-0.13
-0.06
-0.62
-0.18
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.607

> <PUBCHEM_SHAPE_VOLUME>
204.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$