3885
  -OEChem-05082412183D

 32 34  0     0  0  0  0  0  0999 V2000
    1.5323   -1.1790    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    3.2692   -0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    2.3116   -0.1028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -0.7384   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.6126    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470    1.6703    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    1.0963    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5294   -0.2283    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   -1.8063    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -0.6983   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -0.7854    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    2.0562    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    0.0578   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    1.5148   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.1721    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -0.4565   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -2.6907    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591   -1.8338   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    0.9606    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    0.4928    1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.0678   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    2.5064    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982   -2.7911    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -1.5665    0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -1.9074    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -0.4001   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -1.6824   -2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -0.0064   -2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -2.8781    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    0.1993   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -3.7658    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4663   -2.2385   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3885

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
11 0.03
12 0.56
13 0.09
14 0.48
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 0.28
6 0.14
7 -0.12
8 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00000F2D00000001

> <PUBCHEM_MMFF94_ENERGY>
45.4596

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124567844895475218
10618630 7 18337672017728422991
10693767 8 17480835560620478591
10967382 1 17833830847491270091
11578080 2 17387662051587001916
116883 192 18341053003357258925
12553582 1 18338242655747592371
13140716 1 18340206301947066049
13538477 17 18188770522820126930
138480 1 15816779493804286137
14223421 5 18269832180512590720
14790565 3 17908159684697892400
15042514 8 18264772064903578187
15196674 1 18410853269721221195
15442244 35 18410008814995544978
16752209 62 18335692789714478587
16945 1 18267587892585968088
17804303 29 18341050692912922722
193761 8 18338516477356189249
19591789 44 17547866156914419329
19868273 325 18409169921719383669
20510252 161 18343581811202579009
20559304 39 18121781900297277809
20645477 70 17760920045822076799
20905425 154 18269280234339117972
21197605 99 14731995536810766434
21267235 1 18338242681459308994
21501502 16 18410295813310754104
21524375 3 17755866316327883633
21634736 98 18335427910628322590
22721475 48 18266742565744235585
22802520 49 18201162061609048774
23184049 29 18410570699797050730
2334 1 18411418457331517625
23402539 116 18270667693654518047
23463225 33 18338515356052915074
23557571 272 18343869918162461388
23559900 14 18198622126137149790
2748010 2 18412257350454795541
3084891 72 18051968117602754057
3091708 16 9279080447270902441
335352 9 18266456495020610743
34934 24 18267857474666386799
352729 6 18194964041364143469
427121 178 16051583771344502241
5104073 3 18411979169670334226
54173680 148 18338233769501987370
7364860 26 17909270530664305769
81228 2 18410583863592063024
8809292 202 18339361851373555066
9709674 26 18343581820077395470

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.97
3.15
0.79
1.33
1.18
-0.2
-3.04
-0.09
-1.26
0.1
0.6
-0.16
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.165

> <PUBCHEM_SHAPE_VOLUME>
189.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$