67350
 OpenBabel05082101303D

 37 37  0  0  0  0  0  0  0  0999 V2000
    2.9567    0.8252    1.0976 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9738    0.7782   -1.0975 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9561    0.8258   -1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    0.7785    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    0.5207   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4492    0.4818    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0183    2.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    0.4869    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -0.2009    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085   -0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    2.5495   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    2.5500    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    2.6384    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -1.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -1.6149   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -2.3028   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165   -2.3429   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -2.3828   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -3.7992    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    3.5006   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    2.7981   -1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    1.8644   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714    3.5013    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    1.8652    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    2.7988    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609    3.7330    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799    2.6037   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    2.6030    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -2.7671   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -1.7309    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044   -3.1482    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585   -3.1874    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -1.7845    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654   -2.8105   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -4.1741    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -4.2259   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940   -4.2122   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
67350

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.52
10 0.13
14 -0.14
15 -0.14
16 -0.14
17 0.14
18 0.14
19 0.14
2 -0.52
3 -0.52
4 -0.52
5 0.91
6 0.91
7 0.14
8 -0.14
9 0.13

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
4 7 11 12 13 hydrophobe
6 8 9 10 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001071600000001

>  <PUBCHEM_MMFF94_ENERGY>
126.788

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 16897645684789699811
12382932 28 18411129255893284106
12423570 1 16528878856526018597
13140716 1 18410856512438036362
13172582 1 18408602582330653841
14178342 30 18341327872642646123
14790565 3 18266485202736147449
16945 1 18410575084695175648
193761 8 17690280413117969226
19591789 44 18267601108084559651
20739085 24 17977133187543055321
20905425 154 18413390916936368502
2334 1 18410855490225211502
23419403 2 16168549779230801457
23493267 7 17531818934846423768
23559900 14 18271257122915061508
2748010 2 18410858758679454094
2897 32 17906454324913633982
350125 39 17978519628666148384
589210 1 17689433106285958621
7364860 26 16107274507242158646
81228 2 17979635954721785658

>  <PUBCHEM_SHAPE_MULTIPOLES>
357.57
4.19
3.79
0.97
1.66
0.14
0
0.05
0
-0.07
0
-0.62
-0.14
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
756.778

>  <PUBCHEM_SHAPE_VOLUME>
203.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
