36354
  -OEChem-04162400363D

 30 31  0     0  0  0  0  0  0999 V2000
    0.5813    1.5489    2.4680 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.2839   -2.1968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965   -0.3931    0.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    1.3223   -0.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8840   -0.3180    0.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.1569    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634    1.7741   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.6693   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    0.1827    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -1.6120    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    1.0919    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -0.1617   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813   -2.7761    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    1.6581    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    0.4047   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    1.3145   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -3.5786    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244    1.8305   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688    2.7501   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    1.0809    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    0.1630   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.8309   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -1.5285    2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -1.7861    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -3.0193   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    2.3688    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    0.1478   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    1.7555   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -4.4288   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -3.4023    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36354

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.51
11 0.18
12 0.18
13 -0.29
14 -0.15
15 -0.15
16 -0.15
17 -0.3
2 -0.18
22 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
4 -0.82
5 -0.7
6 0.55
7 0.37
8 0.25
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 4 donor
4 3 4 5 6 cation
5 4 5 6 7 8 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00008E0200000001

> <PUBCHEM_MMFF94_ENERGY>
64.0626

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18262794068985993831
12138202 97 18266467683642583654
12326174 3 17987506035704231759
12423570 1 9284821766230979794
12500047 106 18263365948882954588
12716301 132 18194675101861042458
13132413 78 17401477148579910508
13134695 92 17479696491684704229
13294875 104 18199727198876720474
13380537 58 18190182471717184990
13464514 151 18123195601688965156
13538477 17 16879349124119101257
13583140 156 17911508016175225784
13898156 1 17098602772294951546
14817 1 11194139925634373606
15852999 172 18342466975453101110
16945 1 17560806519509514180
18186145 218 18341344322135560061
18410436 195 17544179489931364343
20645476 183 18187927347725497608
21524375 3 18200300125965395157
23402539 116 18264200473333298837
23419403 2 17695115180620759711
23493267 7 18268155443040408760
23526113 38 18201451288954340306
23557571 272 17834127711684481660
25 1 18060148638605681589
2748010 2 18190202202602225163
298252 57 17822302313597835792
3071541 158 17684080284429464511
430814 3 16877941671920965808
6442390 28 18337407027479857467
7364860 26 18119802517653915767
77492 1 14692310455031267048
81228 2 17689994961207725923

> <PUBCHEM_SHAPE_MULTIPOLES>
338.65
4.56
2.95
1.83
2.69
3.12
0.15
-3.18
-1.52
-0.58
0.94
-0.66
-0.21
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.391

> <PUBCHEM_SHAPE_VOLUME>
195.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$