64240734
  -OEChem-05092420323D

 37 38  0     1  0  0  0  0  0999 V2000
   -6.0908    0.3645   -0.0331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    1.1489   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -0.5702    0.0229 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430    0.4303   -0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.5434   -0.4392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8259   -1.3242    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -1.6977    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    0.1659   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -0.3310    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -0.2247   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    0.8857    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    0.8142    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.3323   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    1.1009    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.9757    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    0.1551    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -1.1172   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    0.0995   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -1.2142   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.6897    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -2.2030    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -2.5970    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076   -1.8394    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059    0.9974   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017   -0.8061    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -0.9127   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    1.4195   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    1.4985    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -2.2840   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395    2.0503    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    2.6419    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959    2.5827    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    1.5851    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8896   -0.4320    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1453   -0.5101   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    0.9153    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5255   -1.9061   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64240734

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
11
60
70
58
46
71
55
14
76
61
40
69
57
17
16
75
73
56
62
19
64
28
67
24
48
47
59
74
49
72
38
34
4
33
68
25
18
39
32
3
63
23
37
36
45
52
65
7
41
30
50
10
54
44
66
2
29
1
15
5
42
26
51
8
12
9
53
77
35
20
43
22
13
21
31
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.27
11 -0.14
13 -0.15
14 -0.15
15 0.14
17 -0.15
18 0.18
2 -0.57
24 0.36
29 0.15
3 -0.48
30 0.15
37 0.15
4 -0.9
5 0.33
7 0.3
8 0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 4 cation
1 4 donor
5 3 5 6 7 8 rings
6 9 11 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03D43C5E00000006

> <PUBCHEM_MMFF94_ENERGY>
48.072

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15482669061753007743
10968037 39 18272650156327267415
11315181 36 18408325514475626936
11401426 45 18260829306141944367
12107183 9 17620476809970756370
12236239 1 18408321069015748443
13533116 47 18335695002102937882
14251764 18 18334571344743620634
15048467 5 18413106156151154249
17834076 25 18410011043793245679
19489759 90 18272370880263036066
200 152 18408319991110722087
20300324 65 18130790065919563130
20344682 1 16559033774814475805
21267235 1 18341619252167576559
23402539 116 18272083933065688198
23536379 177 17918276433450833550
23557571 272 17417819413210371681
23559900 14 18201151139660234936
26918003 58 17603591837409477665
34797466 226 17418100940164520300
34934 24 18412260610751568191
351380 180 18272369798031777112
3545911 37 18342177756465713262
474 4 18114188565948799988
5104073 3 18115594716935421321
59755656 215 18271531914358111694
59755656 520 17894627080282221458
67856867 119 18267022936983540308

> <PUBCHEM_SHAPE_MULTIPOLES>
356.47
13.08
1.54
0.9
12.09
0.07
-0.04
2.33
0.16
-0.64
0.29
0.06
0.06
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.972

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$