6194
  -OEChem-04262420113D

 26 26  0     0  0  0  0  0  0999 V2000
    3.7185   -2.8460    0.2369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    3.0964    0.9348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    0.0650    2.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109   -0.7007   -0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.2514   -0.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -0.3187    1.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -0.3889   -1.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889   -0.6601    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.2805   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.0125   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730   -1.7325   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    2.6510   -0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -0.0737    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343   -0.1503   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   -0.4860   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.0957    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314   -1.1507    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    1.3137   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    1.0467   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -2.3323   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -1.2929   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    3.4143   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    2.7018   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -0.1081   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209   -0.3822    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.5003   -2.1959 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 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6194

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
52
39
58
72
29
65
44
75
50
37
41
35
28
66
36
64
40
7
3
34
48
4
12
59
80
47
61
78
70
54
19
77
60
18
69
30
46
79
63
13
31
38
71
32
22
14
82
73
20
6
67
16
11
25
21
45
83
33
43
74
49
15
8
56
51
81
62
68
26
42
24
53
57
76
27
55
17
5
23
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.11
11 0.29
12 0.29
13 0.62
14 -0.04
15 0.69
2 -0.29
24 0.15
25 0.37
26 0.37
3 -0.57
4 -0.57
5 -0.84
6 -0.49
7 -0.54
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 donor
6 6 7 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000183200000001

> <PUBCHEM_MMFF94_ENERGY>
35.6142

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17844223178253006080
12423570 1 15756342870009247188
14817 1 8030476039380270224
16945 1 18339368581376324301
1813 80 18129672889524238086
18186145 218 17603578639154312111
18410436 195 18411418367511893764
19765921 60 17340687796280134528
20361792 2 18339361847200186718
20645476 183 17845378915323527463
20671657 53 18337956692556223414
20711985 344 17758947135192704714
21296965 67 18336542695075595374
21947302 44 17895754144008805553
22112679 90 17843713013447301080
23419403 2 17755257350443376388
23526113 38 17748831812789905072
2748010 2 16661505063093846251
305870 269 18053094305304385316
3286 77 18260269642171119335
7364860 26 18340768251368084516
81228 2 17758684347766378908

> <PUBCHEM_SHAPE_MULTIPOLES>
285.75
5.25
2.91
1.43
1.95
2.17
-0.31
-4.86
0.19
-3.72
-0.23
0.3
0.28
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.058

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$