11033582
  -OEChem-04272400213D

 35 37  0     1  0  0  0  0  0999 V2000
    0.5642    0.4088   -0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -2.9988    0.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    2.4862   -0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    2.1178   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664    1.0873    2.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    1.0335   -0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -1.8951    0.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2759   -0.7288   -0.5567 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4791   -2.3286    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -1.1423    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927    0.1376   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -0.2561   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -1.3132    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    1.2352   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889    0.2041    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -0.2845   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -0.2181    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    1.0563    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096    0.6381    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710    0.1495   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507    0.6109   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -1.6049    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1036   -1.0489   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -2.9148   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -2.9903    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -2.3020    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347    0.2384    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -3.7208    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -0.6414   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010   -0.3663    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    0.1231   -2.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    3.1494   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732    2.8374   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    1.0334    2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0717    0.9430   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11033582

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
11
10
12
4
9
6
8
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.14
11 0.08
12 -0.14
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.68
20 -0.15
21 0.08
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.28
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 10 11 rings
6 10 11 13 14 17 18 rings
6 12 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
180

> <PUBCHEM_CONFORMER_ID>
00A85BEE00000001

> <PUBCHEM_MMFF94_ENERGY>
62.4902

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.786

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17688867536804400882
11089746 13 17846776352133130192
11471102 20 18408599245552365526
11640471 11 17774168890115863771
11796584 16 15267066917636502820
12236239 1 18060414686576537519
12390115 104 18120105132976784620
12403259 415 17894624812507080789
12633257 1 18334846226281016890
12644460 14 18187077313668531682
13140716 1 18334571391292208010
13583140 156 15864893435308803196
13675066 3 17312821576249009054
14386348 63 17240205396065667365
14739800 52 17345732197515947856
14848178 96 18198053884351821624
15196674 1 18336543910635846518
15309172 13 18333731303783133567
15342168 16 18335143115415227381
15475509 8 17914077317150865038
16988056 13 14461251024739975145
1813 80 17697042431421055742
18186145 218 18411138026306329158
18219364 16 18186516609486854303
20157964 124 18337950079108259077
204376 136 18335420175049714115
20645477 70 18261664870670972502
20739085 24 18189630358177611908
21033648 144 18338784736797625996
21033648 29 17822556266139595845
21033650 10 16916250817681020944
21524375 3 18272369776055813151
22182937 141 18265900331158104722
22854114 59 18187647990056803127
23184049 59 18260548918018760964
23402539 116 18059848471936346388
23402655 69 18272082833844022382
23557571 272 14692566607149793883
23559900 14 18342455985349046280
335352 9 18409164412226084390
34797466 226 15123502657373481744
350125 39 18047476904576656218
4340502 62 18335711516468254075
474 4 18413388717870810707
5104073 3 18189325935506747810
602551 16 15502667021697956864
633830 44 18200883884967008391
77492 1 17916859132644651719
8272917 22 18340204077111854079
9981440 41 17052145167600647192

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.36
2.25
1.12
2.58
0.7
0.14
-5.33
0.66
-2.01
0.14
1.6
-0.18
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.496

> <PUBCHEM_SHAPE_VOLUME>
212.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$