3021997
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -3.3169   -1.7264    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    0.2129   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818    0.3371    0.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7289    0.5341   -0.2939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1668    0.0611    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -0.3755    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    1.7286    1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453    0.4185   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -1.2417    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.1203   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.4950   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    0.8668   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020   -0.4409   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -0.8024   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    0.8813   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -0.3928    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    1.5723    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -0.0898    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.3201    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    2.5359    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    1.9118    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    1.8200    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    1.1625   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432   -0.5678   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081    0.6003   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -2.0683    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    2.1485   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345   -2.5133   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    1.6865   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347   -1.8246   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375   -0.6385   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  1  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3021997

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
13
19
21
12
10
22
15
20
4
18
11
8
16
14
2
17
3
5
9
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.4
31 0.15
5 -0.14
6 0.28
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 8 hydrophobe
6 5 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
002E1CAD0000000D

>  <PUBCHEM_MMFF94_ENERGY>
33.7323

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17530973522115823382
11769659 78 18408040701813552658
12251169 10 10519694609673088989
12932764 1 17418087715474802257
13296908 3 18334858316028178251
13705890 14 18260550022036300452
14325111 11 18260831505244269092
15375462 189 18131634512424836299
15775835 57 14418128487592690741
16945 1 18342733039860475704
18186145 218 18113901528704442008
18522851 268 18040434425395231103
190213 19 18273214196601053558
19422 9 18201165411625458819
200 152 18343017757584733608
20201158 50 18409729525930516411
20279233 1 18187076252494818679
20281407 28 16774076241541575572
20361792 2 17561072614387828789
20645477 56 17530961350685175285
20645477 70 18339355271278273983
20711985 327 16486966310656813193
20871999 31 17821722858554536087
21524375 3 11674887696802898033
21713013 43 18260552238076284967
221490 88 18262247715218851034
228727 97 18059590100058602608
23402539 116 17917428696900365484
23402655 69 18187365394014598204
23557571 272 17530964696169195733
23559900 14 18335133160198006290
25610 137 18340777012932725784
2838139 119 15865221111998077118
2871803 45 18042118911870006595
3248919 1 18338226090190119929
3312278 4 18412548686718369129
57096353 35 18271813423457151236
93112 12 18187079529565389245

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
7.12
1.54
1.09
1.17
0.14
-0.14
1.61
-1.66
-0.27
0.35
0.9
-0.23
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
523.611

>  <PUBCHEM_SHAPE_VOLUME>
155.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
