5556
  -OEChem-04162412253D

 35 38  0     0  0  0  0  0  0999 V2000
   -1.0459    4.6011    0.2014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -1.7941   -2.0306 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -0.3523    0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -1.5306    1.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -2.2986    0.6435 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -1.7758   -0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.7887    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    0.7459    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -1.4306    0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -0.5263    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.4922    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -0.6049   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    2.0017   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -0.6775    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    1.9429    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    3.1745   -0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265    3.1485    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.2002   -1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -1.2381   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -0.2379    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -1.3610   -1.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.3609    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.9225   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -2.4056    2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242   -0.6575    2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    2.1305   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7059    1.9590    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    4.1087   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    0.9858   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -0.4427   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.6183   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9614    0.1890    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -1.7965   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -0.0223    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7009   -1.0189   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5556

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
7
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.28
11 0.43
12 0.01
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 0.18
18 0.18
19 0.18
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 -0.15
26 0.15
27 0.15
28 0.15
3 0.33
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.7
5 -0.34
6 -0.34
7 -0.02
8 0.09
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
3 3 5 9 cation
3 3 6 12 cation
5 3 5 6 9 12 rings
6 14 19 20 21 22 23 rings
6 7 8 13 15 16 17 rings
7 3 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
000015B400000001

> <PUBCHEM_MMFF94_ENERGY>
85.7199

> <PUBCHEM_FEATURE_SELFOVERLAP>
38.089

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16960454702680169225
104564 63 18266176119745626545
105312 117 17178848537058593156
10764073 3 15369432519033933113
10906281 52 18192160514901320512
11578080 2 17845353510202192585
12035759 4 18044090146749086545
12422481 6 17626409830480212699
12553582 1 18411140229455915586
12788726 201 18337959969705648736
13004483 165 18341035329651368174
13009979 54 17775013422515435291
13134695 92 18410008870814347629
13149001 5 18044667626698274162
13583140 156 18190744339898426295
13911987 19 17970650682060658980
15210252 30 17603584144696504341
15238133 3 17679837368295720949
1601671 61 18199754639897697137
16752209 62 18124584298007433929
16945 1 18335140942061418762
17980427 23 17405945980357206856
1813 80 18272090478611781751
18186145 218 18114741658999665275
20626108 58 17703500112281534015
21041028 32 18335986376588686873
21285901 2 17845385344900015319
21634736 98 18411425028658263501
22112679 90 18340211773640338729
221357 26 18334005095764751189
2255824 54 18267018551594466975
22620623 9 17984152465463407542
23402539 116 18338233761271145210
23419403 2 13929666070196938072
23559900 14 17760387861110372036
23598288 3 17977376144920486034
23598291 2 18129951194804196453
238 59 17617363426331385759
25 1 18045499978417262633
25147074 1 17825113602154136402
3323516 105 18042690683469729227
34934 24 18341613775709760292
474 4 17905879628473019801
6438718 38 18054243041488790945
7164475 11 18265052423378513894
7471813 234 18334847278416135554
81228 2 18119792626070031017
9981440 41 16973350943318917185

> <PUBCHEM_SHAPE_MULTIPOLES>
457.14
6.83
3.91
1.58
3.43
6.01
0.21
-4.24
2.11
-1.1
-0.06
-0.02
-1.03
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1001.182

> <PUBCHEM_SHAPE_VOLUME>
248

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$