20627475
  -OEChem-04262411393D

 32 32  0     0  0  0  0  0  0999 V2000
    0.3828    2.2915   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -1.6582    0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -0.4388   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.1717    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -0.0359   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -1.9735   -0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    0.1260   -1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.2662    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -0.1129    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    1.3063   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -1.0321   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -0.6862    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    1.6521    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    0.6560    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    1.2625    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -2.4059   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -2.2334   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -2.4890    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -0.2812   -2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    1.2151   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -0.1381   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313   -1.3460    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    0.0052    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    0.2247    2.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -1.1778    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    0.2340   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    0.4147    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -2.0897   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    2.6937    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    0.9385    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508    3.1547   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -1.2404    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20627475

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
11 -0.15
12 0.08
13 -0.15
14 -0.15
2 -0.53
28 0.15
29 0.15
3 0.14
30 0.15
31 0.45
32 0.45
5 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
3 3 6 7 hydrophobe
3 4 8 9 hydrophobe
6 5 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
7

> <PUBCHEM_CONFORMER_ID>
013AC01300000001

> <PUBCHEM_MMFF94_ENERGY>
48.9886

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 17418372476333382014
10857977 72 18341889701604347457
11132069 177 18410566284576023344
12326174 3 16443928075850984254
12382932 28 18339641148680430065
12423570 1 15303686912408385172
12932764 1 17418371385285283247
13214271 11 18342729715492413644
14115302 16 17313387889193770683
14178342 30 18343026575448342547
15219456 202 17988361464615032206
15852999 172 17976232674492034437
16945 1 18411711980066124509
17804303 29 17907584622978296830
18175812 5 17988633103963641160
19010151 120 17023177245487266564
20361792 2 16371289900892245158
20511035 2 18055352431530681303
20539784 86 16558757848655949755
20645464 45 17846779576909341927
20645477 70 17975975681399291855
20653091 64 17968098693359288437
20715346 28 17846786191296095535
20871998 184 18343579642375852687
21501502 16 18128251177733648178
21501925 9 18268989950743107619
22112679 90 18187377509922330261
22802520 49 17914069606772042950
232386 152 18261112993053225143
23388829 49 18126833022645563023
23402539 116 18341037597062038103
23419403 2 12518636599208887464
23552423 10 18115603538518860151
23559900 14 17982458097003328310
2748010 2 18269844116416506615
5084963 1 17977115560611663221
53812653 166 18131350769599781417
77492 1 17603875476801772500
81228 2 18338521816201037329

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.82
1.81
1.29
0.46
0.14
-0.09
-0.89
-0.99
0.8
0.19
-1.12
-0.03
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.359

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$