86132
 OpenBabel05082101303D

 38 40  0  0  1  0  0  0  0  0999 V2000
   -5.6788   -1.1601   -0.0576 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    0.4149    1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -1.1937    0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816   -0.8590   -1.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988   -1.1490    0.8245 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    2.4304   -0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    3.0253    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790    3.6448   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    1.1133   -0.7542 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2089   -0.0332    0.2464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3526    0.7748   -2.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -1.3348   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.3224    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296   -1.3162   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    0.4266    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -1.5779   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152    0.1649    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -1.3670    1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -0.8375    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.8441   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    2.5334   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    2.6791    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    3.5529    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    4.5840   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    3.5631   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    1.2826   -0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    1.5811   -2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -0.1444   -2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    0.6824   -2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568   -1.7650   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631   -2.1049    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    0.6103    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -1.9017   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    1.2027    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -2.3572   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    0.7482    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -1.6402    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -0.6024   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  1  0  0  0
 10  2  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86132

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
22
7
3
16
8
11
33
18
34
31
4
6
13
19
15
30
17
27
24
21
26
23
14
10
29
5
32
25
20
1
9
12
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.42
12 0.26
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.04
19 0.18
2 -0.68
20 0.37
21 0.1
22 0.1
23 0.1
24 0.1
25 0.1
3 0.31
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.71
5 -0.57
6 -0.19
7 -0.2
8 -0.2
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 2 donor
3 3 5 18 cation
3 4 5 20 cation
5 3 4 5 18 20 rings
6 13 14 15 16 17 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
0001507400000007

>  <PUBCHEM_MMFF94_ENERGY>
58.5095

>  <PUBCHEM_FEATURE_SELFOVERLAP>
38.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18411699910886373257
11265709 11 18411140225060526605
11578080 2 18041262323181224756
121448 382 11098150980108131733
12553582 1 18410286999821974670
12788726 201 18262525780028029634
13004483 165 18339069376758947539
13132413 78 18341899571392000205
13134695 92 18334574685157499789
13965767 371 17266413209317807313
14170010 4 18337950207614263009
14181834 199 18263088871277697500
14347332 77 18194126210095827038
14955137 171 18268172935988602675
15309172 13 10735872867944086730
15664445 248 18270698514439963822
16945 1 18197778804211311278
17980427 23 17418093222171774849
1813 80 18412831274012579062
18222031 100 18413951684877669671
200 152 17676486103977808122
20600515 1 17988653994478710692
21029758 27 18410296912832840515
21033648 29 17417234460630110451
21041028 32 18410293610161544181
21250096 35 18335138682856165579
21296965 67 18409166593156769404
21304303 282 16963181083600662708
21452121 71 18337680809521060200
22112679 90 18196963030823855841
2255824 54 18266741457700916319
23366157 5 18045216300138082005
23402539 116 18114741530193123850
23419403 2 18198598038948035176
23557571 272 18341335470666801726
23559900 14 18268985557128928515
305870 269 17906173206567324229
312423 11 18057330698500988823
3286 77 18334297612970394055
5104073 3 18198636621746804483
621550 34 18059847343162073346
6442390 28 17191802480071031457
7164475 11 18117558423328181102
7364860 26 18197217159949300321
7471813 234 18271802458558573157
7495541 125 18042131002165891691
81228 2 18121515565317630128
8863177 126 17824838969134766579
90316 7 18267586814512312224
9981440 41 17331111110437768353

>  <PUBCHEM_SHAPE_MULTIPOLES>
392.65
8.05
2.9
1.34
3.84
3.67
0.3
-6.71
-0.67
-1.42
-0.04
-0.4
0.19
-0.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
828.662

>  <PUBCHEM_SHAPE_VOLUME>
222.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
