46882951
  -OEChem-04262417153D

 51 53  0     1  0  0  0  0  0999 V2000
    6.4529   -2.2163    0.0758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    2.8731    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2604   -1.4667   -2.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    2.3773   -0.4496 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.1881   -1.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225   -2.1715   -0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.7044   -0.1911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7324    1.7601    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.5019   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -0.0299   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714    2.7589    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    3.4067    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -0.3700    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628   -0.7781   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.3487    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5289   -1.3619   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.1902   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562   -1.4912   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -1.3193    2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -2.3325    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -2.3112    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    0.3740   -0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838   -0.5909   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    0.5377    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -1.3921   -1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.2635    0.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   -1.2284   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    2.3395    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    1.3031    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908    0.8274   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    2.1559   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -0.7237   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835    0.6951   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550    2.2952    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    3.5385    1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    4.0573    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    4.0338   -0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -1.5404    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -0.1016    0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    0.3550    2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -1.4013   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.3111    3.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -3.1037    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    0.9814   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -3.0680    2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8044   -2.6950   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162   -2.1776    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -0.7291   -2.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.2468    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7004   -2.1402   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -0.1300    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6 18  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46882951

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
12 0.3
13 -0.14
14 0.06
15 -0.15
16 -0.15
17 0.69
18 0.57
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.18
3 -0.57
4 -0.66
40 0.15
41 0.15
42 0.15
43 0.15
44 0.37
45 0.15
46 0.37
47 0.37
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
6 -0.8
7 0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
6 13 15 16 19 20 21 rings
6 22 23 24 25 26 27 rings
6 4 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02CB608700000001

> <PUBCHEM_MMFF94_ENERGY>
82.8527

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18198606925931664487
10906281 52 17905049501457919849
11513181 2 17903917760654127986
11607047 403 16480468399359048875
1200032 147 15648722706927969973
12035759 4 18337383851820471093
12166972 35 17967816054689021390
12363563 72 18339654381828311508
12403260 363 18411421683400667702
12422481 6 17559421118337828915
13583140 156 15697709290981501184
14931854 50 17894631410120828630
15209289 33 18263938635290248840
15420108 30 17691976964462211705
16752209 62 17894628119885307056
17349148 13 18113909233970898630
17492 54 17240758471615131283
20775438 99 17834657671635815735
20832881 197 18409730694699671637
21781051 124 16878513444444387763
22393880 68 18115289173310169255
23536364 44 18335127675545849173
23559900 14 17968381276722437388
3633792 109 17748823008259988046
463206 1 18340767164689293575
484989 97 17604723303415374347
563151 248 18056221102036463785
57527585 103 17389138635183335059
58260988 393 15913337874742796746
6138700 20 18186799137026269778
6669772 16 18045205296373600794

> <PUBCHEM_SHAPE_MULTIPOLES>
530.84
11.1
3.43
1.84
5.4
1.98
0.53
-9.35
-4.36
-1.43
0.75
-0.59
-0.76
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1117.805

> <PUBCHEM_SHAPE_VOLUME>
296.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$