2733430
  -OEChem-12282200113D

 40 42  0     1  0  0  0  0  0999 V2000
   -3.0239    1.3380   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    0.4775    0.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6335    0.2015   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -0.8907   -0.4239 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2926   -1.3014   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    1.1092    0.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5902    1.7473   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    0.3390   -0.8863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7456    2.2012    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.7355    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116   -1.0824   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5936    0.5857    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.6929   -1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -2.0541   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    0.5712    1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -2.1992    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    0.4776    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -0.7690   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -1.8102    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899   -1.8985   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    1.6076   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    2.5730   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    0.5547   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593    2.6346    1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    3.0221   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -1.3196   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -1.2720    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.2037    2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5966    0.1866    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    1.6746    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    1.7815   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.2559   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    0.4335   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -2.0640   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7904   -3.0728   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    0.2620    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    1.3747    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -0.2464    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -1.9751    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.8123    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  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
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2733430

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
12
13
9
6
14
15
8
11
10
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.25
11 0.09
14 0.14
15 0.09
16 -0.3
23 0.1
39 0.15
4 0.12
40 0.15
6 -0.04
8 -0.05
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 12 13 hydrophobe
4 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0029B57600000001

> <PUBCHEM_MMFF94_ENERGY>
46.194

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17989203711885910359
11132069 177 18341886390385204168
12382932 28 18342170059800033288
12491281 212 18059868224607024186
13140716 1 18122907804525487872
13172582 1 18408043996169506712
13538477 17 18040721406920863512
13764800 53 18261689154415817258
14251711 518 17904478506919138787
144361 1 18342731897467662387
14817 1 10737832129077280107
15309172 13 18338530650410396265
15775835 57 18340206293330562389
15881359 60 18336280027639166723
16945 1 18272652333279821300
20511035 2 17469610611303817557
20645476 183 17749968724887445174
21501502 16 18343301440496732182
22802520 49 18059871523263499854
23236772 104 18201717323761011721
2334 1 18411138030390436102
23402539 116 18128516336114069766
23419403 2 17123057010413884513
23557571 272 17631164376040255902
23559900 14 18272367560791431820
2748010 2 18266747878518528151
2897 32 18336825286432352311
353137 74 18340193120887353167
430814 3 17414174420800788107
63268167 104 18340204098549429219
6333449 129 18201716279967751698
81228 2 18268435800782089114

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.75
2.37
1.28
2.4
0.36
-0.27
-0.9
0.45
-0.93
-0.16
-0.03
0.1
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
672.279

> <PUBCHEM_SHAPE_VOLUME>
186.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$