73202
  -OEChem-04192421343D

 32 34  0     1  0  0  0  0  0999 V2000
   -0.1742   -0.9582   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    2.5394    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    2.8479   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    1.8904   -0.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733   -2.8269    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.1784    0.3777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5824    1.4198   -0.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8861    1.7137   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    0.5318   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1952    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.7365    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    0.6772   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -1.8663    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857    0.3357    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -1.0687   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.4551    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -1.7245    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -0.0083    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -1.4125   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960   -0.8823   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    0.3453    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    1.2748   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -2.8549    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107    1.0170    1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511   -1.4844   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    3.2844   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.3500    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825    0.4046    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137   -2.0902   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1401   -1.1493   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    2.6027   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102   -3.6196    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  2  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73202

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.68
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
4 -0.53
5 -0.53
6 0.42
7 0.34
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
39

> <PUBCHEM_CONFORMER_ID>
00011DF200000001

> <PUBCHEM_MMFF94_ENERGY>
56.4072

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18059856199257965887
10411042 1 18265332811918792402
10622 236 17986646321198131103
10967382 1 18337673126220271508
10989021 7 18410292480157455272
11471102 20 18335982059761276509
11578080 2 17773005679987143233
12107183 9 17982742874429587857
12236239 1 18131072662747953179
12553582 1 18337668620483599566
12670546 56 17917990607450667185
13140716 1 18050002500319130440
13167823 11 18272653463146578367
13533116 47 18341893052211893683
13544653 18 18261115153527250551
14251717 144 18410008883456461302
14576447 43 18127121090518749823
14790565 3 17976547435529631804
15042514 8 17905607701123887210
15196674 1 18410012109203818801
15375462 189 18343586260920416817
15442244 35 18340491075564024849
15536298 74 18343303686226245920
15848702 151 18341896268694024943
16945 1 18335987570573705740
17357779 13 18040703771590136885
1813 80 18337404741976923007
18186145 218 17240482507429575435
19141452 34 18200876176075601271
200 152 18271802458695391863
20281475 54 18343016692396070343
20645477 70 18260543463357716275
21065198 48 18273219703255581395
21267235 1 18411709767862886142
21501502 16 18338240349692740464
21641784 216 17823154362448639500
221490 88 18335421223311488470
22182313 1 18189596316082285692
2255824 54 18267026239723427724
23175994 123 17676493847982840197
2334 1 17544197537726677588
23402539 116 18338230466556364923
23559900 14 18336543910366568042
25147074 1 18265349334583964668
2748010 2 18265041449753059380
2871803 45 18187080624629263626
312423 11 18336277734195227814
335352 9 18194120716320523861
33824 294 18336825398534090088
350125 39 18411420571093971112
46194498 28 17532081877666831463
474 4 18193556898367074424
5104073 3 18341899576018965995
573450 72 17703791418796983443
602551 16 15482383283013085655
7064713 232 17632015252227531283
7364860 26 18340486772112425656
7970288 3 18336260128946168011
83771 10 18410855430116183771
84936 182 17770219676114336753
9709674 26 18334299768368879707
9981440 41 17331951133116235729

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
9.35
2.55
0.81
4.96
0.61
-0.01
-4.12
-0.52
-2.46
0.2
0.72
-0.08
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.362

> <PUBCHEM_SHAPE_VOLUME>
202.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$