86753
  -OEChem-10271500473D

 29 29  0     1  0  0  0  0  0999 V2000
    3.9599    0.7604   -0.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.1472    0.2036 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7880   -0.3021   -0.2127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2651    1.1611   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.3440   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    1.3432    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    0.0875    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -1.1191   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    0.9063    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -1.6087    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    0.2627    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -0.1154    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -0.3568   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262    1.1695   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    2.0425    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2667   -2.2290    0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -1.5845   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    2.1380   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7225    1.6840    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -1.9992   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    1.8389   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    1.0071    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -2.4859   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -1.6735    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337   -1.6918    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    0.7140    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5633   -0.6898    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113    0.9153   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436    1.5384    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86753

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
20 0.15
29 0.4
5 0.14
6 0.14
7 -0.28
8 -0.29
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 10 hydrophobe
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000152E100000001

> <PUBCHEM_MMFF94_ENERGY>
13.9331

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410295787746457775
11062470 55 17385441033518784349
11132069 177 18340198691423259792
12932764 1 17632284683756844898
13380535 21 18411707599125850282
13380535 76 18410855477672430626
14144814 61 18411419483828708009
14325111 11 18410855421621298609
14993402 34 18343297093920919261
15775835 57 18413392037769526922
16945 1 18339354261971138181
20201158 50 18411136952290022906
20528008 55 18342170081359213761
20645477 70 18338229354539773559
20871998 184 18130229384115517479
21501502 16 18341049592947503930
23235685 24 18413102866538521349
23402539 116 18201147815044376501
23402655 69 18270951363823734261
23463225 33 18337389331607942539
23552423 10 18260829293378615046
2748010 2 18265048020652017749
3248919 1 17560798775672774087
369184 2 18408037390572952971
449060 62 18412267228794991897
5084963 1 17822860753603286383
528886 8 18411132567181271771
53812653 166 18271522091303506480
6333449 129 18270959154071281135
7364860 26 18342458085103277094

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.9
1.56
0.66
0.24
0.22
0
-0.9
-0.36
0.37
0
0
0.01
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.632

> <PUBCHEM_SHAPE_VOLUME>
133.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
