53377417
  -OEChem-05052419103D

 60 63  0     0  0  0  0  0  0999 V2000
   -5.9845    2.9296   -2.1781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.7193    1.4067   -1.3605 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    1.3818   -0.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -2.2036    0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -1.1207    0.6076 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530    1.8838    0.6359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -0.4947    1.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    0.2622    0.6260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -1.4652    2.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037   -1.3544    1.7903 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -2.0446   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428   -3.4633    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -1.9956   -1.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525    3.0399   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -4.4672   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -3.0023   -2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -4.4151   -1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    4.0151    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085    2.6670   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8027    3.4718    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    2.5728   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.0403    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105    1.1466    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.2873    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -0.2686    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.3144    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471    0.1123    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847    1.1827   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9264   -0.5437    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018    1.5970   -1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1435   -0.1292    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1812    0.9410   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -1.7468   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -3.8137    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -3.4816    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -0.9887   -2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -2.2010   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    3.5216   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -5.4789    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -4.2539   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5115   -2.7056   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -2.9880   -3.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714   -5.0973   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -4.7667   -2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3542    5.0075    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154    4.1209    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    1.7372   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5299    3.4695   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250    2.8875    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5328    4.2862    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779    2.8757   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.5396   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    0.2920    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   -0.4056    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    1.5738    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -0.3322    2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    0.7455    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    1.7062   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -1.3809    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531   -0.6518    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 25  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377417

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
72
122
111
53
92
29
82
125
77
12
69
106
84
104
79
91
22
86
15
113
115
30
27
43
38
63
50
103
14
88
39
99
17
94
66
8
18
34
52
118
83
28
120
70
45
123
61
124
48
126
109
95
42
1
6
23
64
33
60
76
108
55
54
74
56
117
100
44
114
107
5
24
93
19
65
110
90
121
13
102
89
20
46
67
49
41
58
21
25
35
105
57
112
3
96
116
31
75
73
98
68
71
32
85
97
11
78
81
51
16
101
37
59
119
80
26
7
4
10
47
40
36
87
62
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.23
11 0.3
14 0.3
2 -0.18
22 0.36
23 0.57
24 0.57
25 0.32
26 0.46
27 0.05
28 -0.15
29 -0.15
3 -0.57
30 0.18
31 -0.15
32 0.18
4 -0.57
5 -0.66
55 0.37
58 0.15
59 0.15
6 -0.73
60 0.15
7 0.58
8 -0.71
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 6 donor
3 8 10 26 cation
5 14 18 19 20 21 rings
5 7 8 9 10 26 rings
6 11 12 13 15 16 17 rings
6 27 28 29 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032E798900000002

> <PUBCHEM_MMFF94_ENERGY>
59.9587

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10673678 19 18410856607380503656
10677351 27 16343988027196339423
11135926 11 18129958860977877098
11621639 208 17974561408007530052
11719270 70 18412823612534747832
11720765 8 18048311150761909682
11763715 3 16198758904476088850
12440610 7 18041288758799980579
12661589 4 13758353362491231573
13150687 139 17845950627590663220
13540713 4 18187663413406378315
13540713 5 17416145900588366050
14117953 113 18201171992876392374
14118638 360 17989492905425676809
14150023 79 18410014355925635698
15082195 135 18342176609656866992
15183329 4 18044661884955000147
15324884 4 17970660499707759355
15439362 3 18410292554121763994
15961568 22 18040997371064988149
19304144 158 18335696208730012017
19304671 126 18262515889098492857
20721686 124 18409445878497484738
20721686 146 17968379060957676284
21033648 29 17530972375944994523
21304303 282 17769367555267292790
21968339 14 18272929419174606008
22121540 332 18260266318145839012
23559900 14 18337672993018848347
2838139 119 18189328151209355072
3103668 31 17624975328172638158
3388396 114 18059586779579911120
3411729 13 18187361052108493752
34797466 226 18410289182513998513
376196 1 18263359368792649744
4093350 32 18410855460154808636
4403749 210 17980759656259435752
44880568 143 18266733594428531829
46194498 28 18340485552025046959
513532 50 18187651275590980766
5219985 13 18193839477894185100
60123966 16 18338793407951331574
6376802 90 18187653543698139043

> <PUBCHEM_SHAPE_MULTIPOLES>
620.66
21.93
5.61
1.87
33.28
1.98
-0.53
-21.33
-7.48
-15.13
-2.35
0.6
0.75
4.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1290.118

> <PUBCHEM_SHAPE_VOLUME>
355.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$