3853254
 OpenBabel05082101313D

 24 25  0  0  1  0  0  0  0  0999 V2000
    1.5849   -1.5239   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -1.7213   -0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    1.5982    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -1.1549    0.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2368   -0.1962   -0.8935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2458    0.6463    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -0.8581   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    1.5175    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.0365   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730   -1.2689    1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    1.1875   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    0.7374    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -0.0528   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    1.5458    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281    2.5525    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781   -0.6234    2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -2.2992    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9295   -1.0309    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7427    0.6041   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814    2.2297   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    1.1455   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711    1.7780    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977    0.1826    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    0.3140    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  1  0  0  0
  5  9  1  0  0  0  0
  5 13  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3853254

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.3
10 0.09
13 0.1
2 -0.57
3 -0.57
4 0.05
5 0.05
6 0.06
7 0.51
8 0.06
9 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 6 11 12 hydrophobe
7 1 4 5 6 7 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>
3

>  <PUBCHEM_CONFORMER_ID>
003ACBC600000006

>  <PUBCHEM_MMFF94_ENERGY>
65.2134

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10216655121928682472
13024252 1 17173471856383526812
13380535 239 18341895250586127703
137420 1 13745926355820135482
15557651 10 17899448348469515613
16945 1 18269560446653225356
18185500 45 17762338011471911557
20511035 2 17679017089228641677
21040471 1 18341060656741300701
23419403 2 15600147450600066983
241688 4 18264494055817567761
2748010 2 18341057388313198318
5084963 1 18118675762969524956
528886 8 18059867137974964840
68250623 7 18271540778569126110

>  <PUBCHEM_SHAPE_MULTIPOLES>
229.35
2.72
1.93
1.23
0.52
0.02
0.22
-0.58
-0.01
-0.47
0.01
0.22
0.16
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.825

>  <PUBCHEM_SHAPE_VOLUME>
131.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
