69968370
  -OEChem-04182409013D

 34 35  0     1  0  0  0  0  0999 V2000
   -4.4349   -2.6052    0.1789 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    1.7674    1.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    2.0673   -0.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.9321   -0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    1.5221   -0.8781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1810    0.1293   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -0.1144   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    1.0357    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    1.4226    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -1.2492   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    0.7609    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    1.0825    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -0.6201    0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765   -1.7481   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -1.2168    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7826   -0.0582    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   -3.1079    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    2.1882   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.6628   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952    0.1755   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    2.8931    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    0.9266   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    1.5307    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -2.1318   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    0.6913   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691    1.9786    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -0.7660    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899   -0.6671    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -1.5972   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -1.7432   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -0.0326    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -3.1669    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -3.8996   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -3.3034    1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69968370

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
17
15
21
23
8
22
7
25
24
16
19
13
6
2
11
3
14
9
12
10
26
28
18
4
5
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 0.3
12 -0.15
15 0.18
16 -0.15
2 -0.57
21 0.4
24 0.15
25 0.37
26 0.15
3 -0.87
31 0.15
4 -0.73
5 0.43
6 0.14
7 -0.14
8 0.1
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 17 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 7 8 rings
6 7 8 10 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
042BA1F200000001

> <PUBCHEM_MMFF94_ENERGY>
38.7439

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.61

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 17315623261353940331
12006461 19 18335702758106511506
12107183 9 18124605180017361857
12251169 10 17846220024233152693
12596599 1 18128830650548064058
12596602 18 17417538032928702802
12633257 1 18059024877661020579
12670546 177 12468654827660538440
12824470 246 18411982451157210000
12839892 36 17131275787218331391
12892183 10 18131066073608848872
13255334 9 18409170987230508354
13533116 47 18341331214475861795
13583140 156 17988628744382295641
14251705 54 18339357462307732502
14251731 5 18410012092230067690
14420673 8 17982742874414503758
15239191 94 18334575728908139058
15375462 189 18202278126420727960
17804303 29 18272941539213638541
17959699 21 9079123249705928967
1813 80 17603311440042329636
19422 9 18408327704508281076
20281475 54 18409169913430246436
20291156 8 18336826365054894362
20645477 70 17968650661070648223
20671657 53 16225761943306323564
20871999 31 11747211420548013697
212916 134 15769495331190312279
21354914 76 18409449206468657482
21673915 165 18410572933196219810
22079108 93 12751245843660931495
22445834 79 18270679882391785340
2255824 54 18118971531914336860
22620623 9 16878208776142742047
23503958 8 18412828005806100859
23559900 14 18337665429338729416
3472631 163 8790621294614823163
4072396 5 17774453788740957647
5104073 3 18273217495083248643
56616090 13 10663836169354830487
6786 2 10575258189401952596
7097593 13 18272647991226166604

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
8.99
2.86
1.04
3.05
1.84
0.06
7.29
-2.06
0.97
-0.27
-0.06
-0.18
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.061

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$