226486
 OpenBabel05082101313D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.8801    2.1300   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -2.5519    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -0.3920    0.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    0.1477   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    0.3415   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -1.1237   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    1.2382   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    1.0570   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518   -1.3048   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -0.2144   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.6471    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    2.8518    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -3.6117    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    0.7851    1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    1.1546   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228   -0.5556   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -1.9331   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781    2.2319   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5290    0.7625    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -1.3345    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    2.2032    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    3.2734    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    3.6716    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -3.7665   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -3.4662    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -4.5296    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479    1.0072    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.6924    1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
226486

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
12
5
7
9
11
3
8
4
6
2
10
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 -0.29
12 0.28
13 0.28
14 -0.3
17 0.15
18 0.15
19 0.15
2 -0.36
20 0.45
27 0.15
28 0.15
3 -0.53
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 0.08
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 donor
6 4 6 7 8 9 10 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>
2

>  <PUBCHEM_CONFORMER_ID>
000374B600000007

>  <PUBCHEM_MMFF94_ENERGY>
53.1327

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409162212316443079
11471102 22 18261405394838180593
13140716 1 18337387239963936515
13380535 21 18192158320008982276
14817 1 15892427624730100449
16945 1 18337665317668975805
17357990 137 17416705556755785009
17841504 4 18120381956250355265
193761 8 18048309243838101982
20510252 161 17042602587861572464
20511035 2 17968669340031228226
21041028 32 17762624984059580235
21061003 4 18264486178757746156
21524375 3 18200593725666716829
21665062 11 17910419202899650793
22445834 79 18269559347415962529
2334 1 18192426604724103223
23419403 2 16382343347263302862
2748010 2 18189896589808694775
568465 68 18189354410348648723
81228 2 17469889247322865862

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.14
3.34
1
2.74
2.29
0.17
-2.21
0.9
-2.39
0.78
0.59
-0.33
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
555.967

>  <PUBCHEM_SHAPE_VOLUME>
157

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
