63629391
  -OEChem-05062409553D

 39 40  0     1  0  0  0  0  0999 V2000
   -3.2858    3.1262    0.4515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    2.6190   -1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585   -3.4836    0.0424 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4531   -3.1868   -0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -1.6334   -0.8560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    1.5616    0.4605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -2.7345   -0.1688 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0888    0.3117   -0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7215    0.3068    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567   -0.2872   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -1.0868    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    1.7261   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503   -1.6320    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    2.3378    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339    1.7691   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122    0.9004   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -0.4781   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    1.4262    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.3309   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296    0.5734    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -0.8050    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -0.3293   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6016    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    1.0213    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    0.3598   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -0.3484   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    1.7007   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    2.3765   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7739   -1.0525    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -1.7650    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -1.0435    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   -2.6587    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -1.9952   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    2.4600    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    3.3429    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    0.8421    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.8685   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002    0.9676    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -1.4390    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
63629391

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
94
8
68
61
103
83
26
82
86
110
99
30
43
28
85
59
73
53
105
120
66
35
91
10
75
106
79
119
46
27
24
63
49
18
113
17
96
58
7
118
92
20
25
114
89
101
51
38
3
5
115
111
15
81
80
104
4
60
74
116
55
16
50
100
78
62
42
14
93
23
71
36
77
64
9
2
70
97
72
54
6
31
13
11
56
67
76
112
102
69
98
12
37
39
47
21
109
19
95
87
22
41
44
84
34
90
32
57
33
117
48
107
108
52
40
65
88
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.27
13 0.27
14 0.3
15 0.54
16 0.09
17 -0.15
18 0.18
19 0.13
2 -0.57
20 -0.15
21 -0.15
3 -0.52
33 0.36
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.52
5 -0.9
6 -0.73
7 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
6 16 17 18 19 20 21 rings
6 5 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03CAE84F00000001

> <PUBCHEM_MMFF94_ENERGY>
40.1464

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18268154347258992502
12422481 6 18128283210286083731
12553582 1 18334852801516965008
12555020 224 18337943520413467557
12596599 1 18272382970385231386
12633257 1 18343029877760896841
12990986 174 18409725179882490378
13255334 9 18339646740939001754
13402501 40 18057894537243765118
14251757 5 18339656537907246572
14420673 8 18267592290738305658
14866123 147 18412266095635899395
15042514 8 18338241561385052219
15537594 2 18187941606842736730
16110190 28 18411134719687711882
17492 89 18266179628533947434
17804303 29 18341619226160668793
17859628 97 18263927627051497667
1813 80 17458625656987531525
19141452 34 18410011000912677225
20281475 54 18408603686411815268
20291156 8 18334857263951055852
20403669 9 18412545409674445310
20621476 51 18057877142241191687
21315759 227 17536306295239871722
23559900 14 18272656770287480428
314173 41 18411423908220282516
508706 21 18341336578399443702
5104073 3 18343306993557189289
5309563 4 17256536738262758554
532947 4 17909269075134440957
5385378 56 17548706179905045849
559249 180 18188768319085237880
56633871 153 18411986853715622283
602551 16 18340484466057554360
6823239 73 18059314131440520716
9709674 26 18343018934189845741

> <PUBCHEM_SHAPE_MULTIPOLES>
401.49
10.52
3.78
1.05
8.36
1.6
-0.07
4.26
-1.54
-3.78
0.33
1.15
-0.07
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.794

> <PUBCHEM_SHAPE_VOLUME>
230.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$