86210
  -OEChem-10091916393D

 44 46  0     1  0  0  0  0  0999 V2000
   -6.1198    0.1148    0.6438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    0.0477   -1.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -1.9659    0.3872 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -2.2296    1.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -3.8364   -0.4944 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.4296   -0.1741 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8081    1.7621    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.7312    0.1459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9707    2.3504    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    2.0922    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.7679    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931    0.7117   -1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091    2.7258   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.5796    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8283    0.5619   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -2.9143   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752   -0.7075   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    1.6956   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -0.8463   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    1.5570    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -3.3777    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778    0.2860    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    0.0441    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    3.4168    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    1.8309    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398    2.0900    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    2.8979    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -0.5749    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -1.0326    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -0.1376   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    1.6042   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    3.7118   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    2.3482   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    2.8735   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.0641   -0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    2.5492    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    1.0049    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754   -0.0913   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -2.8955   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.5958   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    2.6912   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -1.8429   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    2.4482    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -3.8956    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 21  2  0  0  0  0
  5 16  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86210

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
23
42
43
41
29
27
17
9
38
37
16
30
39
21
45
11
44
36
24
4
12
7
1
20
40
26
28
32
34
33
14
19
15
6
8
5
22
25
35
18
2
13
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
11 0.26
12 0.14
15 -0.14
16 0.04
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.37
22 0.18
3 0.31
38 0.4
39 0.15
4 -0.71
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.57
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
3 3 5 16 cation
3 4 5 21 cation
3 7 13 14 hydrophobe
5 3 4 5 16 21 rings
5 6 7 8 9 10 rings
6 15 17 18 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
000150C200000003

> <PUBCHEM_MMFF94_ENERGY>
67.4309

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.361

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18266174113995899252
10616163 171 18263644120755774331
11370993 70 18337385045383399793
114674 6 18188213087700263891
12035758 1 18338218398642665450
12107183 9 17695074297581216153
12506688 2 18121776127924522523
12553582 1 17690837861271454159
12596602 18 17774178893743880859
12788726 201 17274832294701639129
13140716 1 18337662117871231386
13533116 47 18341894057550427201
13583140 156 18340757162221910805
13785724 45 17481159903724175295
138480 1 18122904218296756842
14178342 30 18335136557353405551
14223421 5 18335979749564886469
14790565 3 18265621072469564349
14863182 85 18261119581522455980
15927050 60 18269269227040012894
19591789 44 18339076120079018262
19784866 9 18341889680135182216
20157964 124 18337381657514319373
20567600 347 18334010618306807771
20600515 1 17122545350965180264
20645477 70 18335972083153491887
20739085 24 18334572400504131224
21120745 212 17337043598914410062
21197605 99 18118975925972050435
21421861 104 18266179431044157913
2255824 54 18408606959029071980
23419403 2 17537205477061014258
23558518 356 17552342693947927525
23559900 14 18335415717237755453
238 59 18334306352664527451
3117164 225 17908440065327692721
314173 41 17978231552256112543
3323516 105 18335988566948024763
33824 294 18408884036043388115
4340502 62 18339644537510015777
458136 41 18409456907112832676
5104073 3 18335708179299764657
633830 44 18058445581157529437
6442390 28 18267025153164903243
6443956 14 18193556657980436854
7097593 13 18125718989891744561
7364860 26 18340483361623393630
81228 2 17181069546050311184
8272917 22 18411703166798475261
9709674 26 18334577898183459539

> <PUBCHEM_SHAPE_MULTIPOLES>
433.81
8.46
3.89
1.08
12.4
3.92
-0.06
-3.73
1.17
-3.47
0.15
-0.48
-0.23
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
917.743

> <PUBCHEM_SHAPE_VOLUME>
247.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$