67903059
  -OEChem-04242422013D

 42 42  0     1  0  0  0  0  0999 V2000
   -1.4979    0.5021    2.6875 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    0.3142   -0.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -3.6361   -0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -1.0284   -0.3775 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3576    0.7300   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    0.3332    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -1.2463    0.3660 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9819   -2.0556    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    2.2514   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    0.1907   -2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.2551    1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    1.7574    1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -0.1786    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   -2.5859    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.6470    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894   -0.0376   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    1.6137    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396    0.9291   -1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    1.7547   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -1.2459   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814    0.3550   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -0.2329    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.2756    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -2.1653    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -2.0749   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -3.0482   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    2.6026   -2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    2.6199   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    2.7476   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.6882   -3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -0.8709   -2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    0.4178   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -0.8013    1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780   -0.8847    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545    0.5633    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    1.7122    2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    2.3032    1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    2.3550    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -0.6721   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    2.2650    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    1.0381   -2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077    2.5072   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 14  3  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67903059

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
19
3
21
18
13
15
1
12
20
11
10
8
17
9
5
6
16
4
7
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
13 -0.14
14 0.36
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
3 -0.56
39 0.15
4 0.27
40 0.15
41 0.15
42 0.15
5 0.27
6 0.27
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 cation
1 3 acceptor
3 5 9 10 hydrophobe
3 6 11 12 hydrophobe
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
040C1E5300000002

> <PUBCHEM_MMFF94_ENERGY>
87.1338

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17833882344064954541
11244481 83 16734420129971987010
11640471 11 17916017954577985233
128993 33 18044120001072204836
13693222 7 18409171042774465068
14614273 12 18191881234103758655
14817 1 11938902905885130043
15775835 57 18129936767729727641
15852999 172 18270944791790677822
16945 1 18267583700919602191
17492 54 15907089534692894773
18186145 218 18271525278285076653
18981168 100 18339661017209846572
19765921 60 17987780931239392769
20511035 2 17458352913568089581
20600515 1 17114398489468139482
21524375 3 18411130304029107199
22802520 49 17273163338670570200
23419403 2 16909161394486120067
23557571 272 17983007044613842566
23559900 14 18201453467583934630
2748010 2 18336555914969283519
350125 39 18336837475623949930
474 4 18263076618237421533
549884 4 17631467686525139352
6992083 37 18041260120126069518
74978 22 18408605885450459956
81228 2 18122355832867632291
9981440 41 17415528121457321386

> <PUBCHEM_SHAPE_MULTIPOLES>
382.92
5.24
2.74
2.16
0.28
2.3
0.26
-2.68
-0.25
0.44
-0.16
-0.23
-0.97
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.526

> <PUBCHEM_SHAPE_VOLUME>
224.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$