189061
  -OEChem-12171808053D

 39 40  0     1  0  0  0  0  0999 V2000
    1.9540    2.3716    1.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -1.3625    1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    0.4497    0.1984 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1290    1.3692    0.2068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4367   -0.8515   -0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2730    0.4204    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -1.0038    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    0.9690   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -2.0676   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.0725   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    0.3212   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -2.1181   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -3.3501   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -1.0543    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603    1.0085   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    2.4043   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534    0.4213    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    0.2904    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.6841   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614    0.5502    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.5954    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -1.6046   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.4927    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732    0.8385   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    2.0452   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    1.3675   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    2.7734   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    2.6760   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    2.9347    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -3.0991    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -3.6502   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -3.2141   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -4.1833   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    2.5638   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    3.1312    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    2.6348   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176    0.4069    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.0530   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739   -0.5561   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  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 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189061

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
11 -0.12
12 -0.14
13 0.14
14 0.54
15 -0.28
16 0.14
17 0.14
2 -0.57
29 0.4
30 0.15
4 0.28
5 0.14
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0002E28500000001

> <PUBCHEM_MMFF94_ENERGY>
68.0273

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18342171146426778798
10608611 8 18336544915626421861
10967382 1 18339078190020983980
11680986 33 18266745683774863651
12251169 10 18187078460018442008
12654215 9 18122055408246674708
13140716 1 18410290345516543899
13380535 76 18408880728950335499
13897977 150 18410853239994112119
14026960 21 18335989752437931371
14648413 74 18336268937843755795
15219456 202 18265615390453691095
15309172 13 18269565003455413819
15490181 7 18197492042267139178
15775835 57 18267309909486202008
16945 1 18339368452543155719
17990270 104 18265896852218705567
18186145 218 18198626540719795901
19049666 15 18192997006804582913
20510252 161 18055922244847077241
20511035 2 18408878564318427926
20588541 1 18192711142260474110
20645477 70 18196922276564493165
20871998 184 18263932218650975211
21029758 11 17691964865006049470
21041028 32 17624138196265090945
21501502 16 18336545018341510151
21524375 3 18411979195514275843
21639500 275 18270666581210372549
21731228 192 18341603875878708570
2334 1 18265895941616729311
23419403 2 16545190695834859018
23463225 33 18333448754964079768
23559900 14 18336544923841647701
238 59 17903318608188494333
25 1 18267581312611668205
2748010 2 18337675311973510014
3071541 158 18120662335651871926
350125 39 18338520858074715848
44154327 71 18046357593313072229
458136 41 18267890370052866073
495365 180 18128514059976620481
53812653 166 18411980234864453210
69090 78 18411410726954861231
7097593 13 17895456069305185034
7364860 26 18270399369493186111
7832392 63 17550102559523815833
81228 2 17405703065739693594
84936 31 17488458568444907958
90525 40 18264211481281646318
9709674 26 18336830793145246367

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.43
3.2
0.97
3.11
1.1
0.02
-2.12
0.6
-1.16
-0.62
-0.17
-0.17
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.669

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$