3016
 OpenBabel05082101303D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.3223    4.4433    0.8287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -3.3133   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -1.0212   -0.5545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -1.7921    1.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204    0.4671    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    0.2764   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -0.6548    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -1.9924    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -2.1819    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -0.4766    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.7581    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    1.4252   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.1242   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686    2.8713    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    2.7059   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.3533   -1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -1.1429    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    0.5199   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -0.9763    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4932   -0.1449   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -2.9096    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -1.1883    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    1.8993    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598    1.3501   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877   -0.5048   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873   -2.1565   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.8121   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    3.5623   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    0.8591   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.7883    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    1.1610   -2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990   -1.4925    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226   -0.0165   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3016

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.09
11 -0.15
12 -0.15
13 0.3
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.7
5 0.09
6 0.12
7 0.28
8 0.31
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
6 10 16 17 18 19 20 rings
6 5 6 11 12 14 15 rings
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
00000BC800000001

>  <PUBCHEM_MMFF94_ENERGY>
82.4903

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17471324080101615401
104564 63 17981327781015029829
10764073 3 17108407976452944440
10906281 52 18196109926429814280
116883 192 17838616652208299199
12553582 1 18267880384059126906
12654215 9 18334287682436312676
12730499 353 18192152814129745683
12788726 201 17909273476938219121
13134695 92 18341036446052669661
13140716 1 17977941620383210457
13911987 19 18192176951956570286
14178000 15 18339351955589427131
14790565 3 17187008588300076096
14866123 147 16753243515890234155
16945 1 18340488962244799914
17138139 8 16827790477231371229
1813 80 17916877798150702719
18186145 218 18335146409765769847
18219364 16 18047205312493845489
18981168 100 16806700950956876959
19049666 15 18261105271176917013
20600515 1 17031299165671545409
20645477 70 18342453777187509807
21041028 32 18267024955733798113
21524375 3 17830446537747502128
21639500 275 18268141131860887277
22112679 90 18054234223825720232
221357 26 18336260146784186085
2255824 54 18270396225708740853
22620623 9 17482850965175858574
23114952 82 18259985976512979717
23419403 2 16183049412612511428
23526113 38 18265909123024374226
23557571 272 17906994211214812754
23558518 356 17976277750585190830
238 59 18050822688700961821
25 1 18266461099183736957
266924 87 18339089207361801860
2748010 2 17757286142089591026
2803657 2 17684644325272794128
3323516 105 18335146431256619047
3524813 1 18113898286062110735
5262128 65 18201734937073629287
6049 1 18040998453854837807
6438718 38 17556009183080043973
6442390 28 17689158233074973755
7164475 11 17979357456489545110
7364860 26 18409722993364127163
7471813 234 18269818848881116103
81228 2 17690262825284862899
9981440 41 15545703272635785440

>  <PUBCHEM_SHAPE_MULTIPOLES>
397.63
6.14
4.05
1.24
7.17
3.05
0.18
-1.54
2.27
-4.13
-1.24
0.01
-0.24
0.77

>  <PUBCHEM_SHAPE_SELFOVERLAP>
862.795

>  <PUBCHEM_SHAPE_VOLUME>
217.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
