6918191
  -OEChem-04262410133D

 36 39  0     1  0  0  0  0  0999 V2000
    4.6468   -3.5938    0.2846 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    2.0877    0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -1.5245    0.9060 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    2.3176    1.1503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -0.4947   -0.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079   -1.4157    0.5508 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    3.9083    0.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.8631   -0.7572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6941    0.5421   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -0.2780   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -0.4258    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211   -0.6767    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    1.2146   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -0.0259   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487    0.9423   -1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.0489   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -0.4738    0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175    2.9916   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -2.0847   -1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -1.5096    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -2.4568    1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345   -2.3150   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    3.4565    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787    1.1942   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -0.9581    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036    1.9665   -2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249    1.4695   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -0.8770   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    0.1217    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    2.9714   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -2.7050   -2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -1.6803    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7751   -2.6469    2.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055   -3.3824    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -2.0271    2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545    3.9731    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  7 18  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918191

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 0.23
15 -0.15
16 -0.15
17 -0.15
18 0.04
19 -0.15
2 0.31
20 -0.15
21 0.26
22 0.18
23 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.31
30 0.15
31 0.15
32 0.15
36 0.15
4 -0.71
5 -0.23
6 -0.42
7 -0.57
8 0.54
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
3 2 7 18 cation
3 4 7 23 cation
5 2 4 7 18 23 rings
5 3 5 6 12 14 rings
6 10 16 17 19 20 22 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0069902F00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0902

> <PUBCHEM_FEATURE_SELFOVERLAP>
33.363

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16952222410157073068
11582403 64 16316315573708308061
12293681 160 17259031032114546916
12363563 72 18270117903222610710
12506688 2 18335426746434014622
12549972 3 18260272979708725481
12553582 1 18197518237114714414
12707595 3 18411705374032195414
12714826 92 17823428101808940607
12788726 201 17690547594628076882
13134695 92 18271232868205884828
13533116 47 18339367482793391011
13681431 1 18342737408079826412
14223421 5 18191586560982333821
14863182 85 17396155984885423695
14866123 147 17187001990823725003
14955137 171 18200312247080756648
15422964 175 18128821837185307182
17804303 29 18187928344279229807
1813 80 17846226509934171070
19049666 15 18335413595571331893
20600515 1 17828172456166198768
20645477 70 18340482391435571255
20832881 197 18336548201518905595
21120745 212 18054809299342639252
22182313 1 17896029014074726111
23175994 123 18341044099879504823
23526113 38 18265031596744504964
23559900 14 17968092058009142159
238078 22 18189906305573519742
31174 14 18339924921586021901
3729539 64 18122369001828505116
458136 41 18050855708046062364
463206 1 18335419024220869611
495365 180 18270671104037853365
57527585 103 16666034818824818762
59755656 520 16972514743530458588
6049 1 18259980496567382517
621550 34 18048597320311428301
633830 44 12541544627504851838
6442390 28 17546170065602488544
70251023 43 18197190673302854391
7226269 152 17835510531828540756
7288768 16 16477680102069412785
7364860 26 18341895259318642676
81228 2 17767687153053701036
9709674 26 18261670475983023863
9841814 1 18342750619061313526

> <PUBCHEM_SHAPE_MULTIPOLES>
445.31
7.92
4.3
1.56
1.77
3.59
-0.05
-9.06
0.04
-3.59
-2.15
0.36
-0.01
1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.873

> <PUBCHEM_SHAPE_VOLUME>
242.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$