85903
 OpenBabel05082101303D

 32 32  0  0  1  0  0  0  0  0999 V2000
    4.2785   -0.3765    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -0.1166    0.3874 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4189   -0.3734    0.0587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6147    1.0287   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -1.3904    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    1.3231   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926    0.8784    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    0.0849    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -1.1374    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -0.8788   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    0.6617   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971    0.2965    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    0.1759    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -1.1633    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5813    0.7858   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    1.9618   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -2.1069    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -1.8961   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    1.9538   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    1.9030    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    1.1942    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9482    1.7117   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -2.0089    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0052   -1.8013   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861   -1.1517   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -0.1289   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.4294   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    1.5716    0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507    0.9678    0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -0.6408    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    0.7429   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9757   -1.2245    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  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 13  1  1  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85903

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
11
12
13
1
15
6
8
14
10
16
4
5
17
2
3
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.28
12 0.14
23 0.15
32 0.4
5 0.14
6 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 10 hydrophobe
6 2 4 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00014F8F0000000C

>  <PUBCHEM_MMFF94_ENERGY>
19.6382

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413669110558175192
11031198 65 17489872626486957812
11062470 55 18272653454408521961
11132069 177 18341046401734289360
12119455 92 17917987274060043470
12251169 10 18335135410481216296
124424 183 18409444795626707602
12932764 1 16226312815932728544
13214271 11 18342737468045403127
13380535 76 18342176665349198630
13581323 91 18113053835483487308
14115302 16 16660653985137897379
14325111 11 18408885139886964832
15219456 202 18129949978980324710
15310529 11 16343426103011853645
15775835 57 18187082840858554409
16945 1 18188224142897863471
17846911 113 18412543210687924553
18175812 5 18271242828182114572
18186145 218 18129111017375219637
200 152 17131829871999913581
20201158 50 18202286900447972559
20279233 1 18272095993455148455
20528008 55 18412541033134224169
20645464 45 18342179968479378719
20645477 70 17345761776317677911
20871998 184 18199474440299783887
21293036 1 12607404394692501075
23402539 116 18340194250458458093
23402655 69 17988357071296200021
23557571 272 18199763585961348191
23559900 14 18339934740340521502
2748010 2 18046351834025607549
42 15 17821446841916788730
57812782 119 18413106165099758920
6333449 129 18413106195127665263
69090 78 18272085002686689519
7364860 26 18267021648514489290
75552 356 18261674873654709219

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.07
1.32
0.85
1.47
0.05
0.19
-0.91
-0.98
-0.32
0.08
0.37
0.14
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.154

>  <PUBCHEM_SHAPE_VOLUME>
145.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
