12443252
  -OEChem-06042102483D

 79 82  0     1  0  0  0  0  0999 V2000
    6.7919    2.5755    0.4835 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    1.6814   -2.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9251    2.4306    2.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074   -1.8873   -0.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    3.6178   -0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    2.9277    1.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    2.4190    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0119   -0.3885    0.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576   -0.1082   -0.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6645   -1.5403   -0.2802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5716    0.0536   -0.9527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3158   -0.2979    0.3813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8747   -0.1103    0.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8697   -1.3603   -0.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1312    1.3651   -0.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3616   -1.8438    1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -1.6775    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    1.4692   -1.4404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0683    0.2009   -1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -0.5140   -1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530    1.6963   -1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593   -0.3196    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -2.6334   -1.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -2.6313   -0.0619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6244    1.7337   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -1.1289   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0467    0.0546    1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3219    1.4578    1.1246 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1784   -2.4123   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198   -3.1890    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -1.4297    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734   -1.2834    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4136   -0.0562    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477    1.1288   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    0.5827    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -0.6459   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    0.4379    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.7262    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    2.0187    0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -1.1768    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -2.8660    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015   -1.8176    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -2.4849    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886    2.2151   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.1878   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    1.2768   -1.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    0.2177   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -1.1226   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394    2.7457   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886    1.1163   -2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727   -1.3645    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410    0.2823    2.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -2.5295   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -3.6341   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -2.6256   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -3.4023   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1315    1.1840   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7199    2.8005   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -1.0951   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817   -2.1542   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   -0.9606   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4126   -0.0315    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6095   -0.6746    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4019    1.5855    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937   -3.3819   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865   -2.1015   -1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    2.5946   -3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -2.4088    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6902   -3.7408    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -3.9099    1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    2.2507    2.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -1.7696    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -0.4341    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    0.0655    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.1592    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9596   -0.9290    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3076    0.9116   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154    1.3679   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435    3.4998   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 34  1  0  0  0  0
  2 18  1  0  0  0  0
  2 67  1  0  0  0  0
  3 28  1  0  0  0  0
  3 71  1  0  0  0  0
  4 32  2  0  0  0  0
  5 79  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 74  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 31  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12443252

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
31
66
73
74
79
16
94
86
97
116
102
53
121
41
89
22
45
87
40
6
83
105
75
34
70
91
88
55
15
63
118
8
95
128
36
39
71
67
120
17
99
108
32
112
64
82
14
80
110
119
20
19
35
60
124
93
84
100
48
49
122
27
109
54
72
127
96
52
3
68
77
21
106
47
18
23
107
76
30
24
117
111
12
115
56
85
58
25
33
69
123
90
81
28
78
59
11
65
98
9
62
50
113
61
104
126
101
42
10
29
1
51
46
5
43
92
103
26
7
44
13
114
37
2
57
38
125

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.38
18 0.28
2 -0.68
28 0.28
3 -0.68
31 0.06
32 0.57
33 0.3
34 0.11
4 -0.57
5 -0.68
6 -0.65
67 0.4
7 -0.65
71 0.4
74 0.37
79 0.5
8 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 30 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
4 1 5 6 7 anion
5 9 10 14 19 20 rings
6 11 12 13 15 18 21 rings
6 13 15 22 25 27 28 rings
6 9 10 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
00BDDE7400000004

> <PUBCHEM_MMFF94_ENERGY>
100.0754

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.265

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040155106703287666
10693767 8 9367344808564095156
11456790 92 18189323595050284338
11578080 2 18341611542121311195
11578821 258 18270964515062074401
12539765 74 17632022957093100735
12664476 115 18335423453132731974
12677640 9 17977947118078609454
12838862 33 17386001721121492013
13383668 254 18340485561971482437
13383668 362 17896897636681740129
13782708 43 11025799799127482474
13811026 1 18187083971094316495
14565420 104 18260824896044631354
14849402 71 18341895229175185737
15131766 46 17989197170508339440
15183329 4 13326569644742870350
15510800 12 8141818222433688560
15519825 34 16153431691759057456
15840311 113 18340493278729195638
16994733 274 17632295687610861064
17686467 74 18334577997379359203
18393751 57 18259985972192268499
19301676 85 10231762197210899468
19302320 297 18261107509630734528
2026 5 8358261440445973480
20691028 202 18271240629797123904
21033648 29 18333734602276020651
21033650 10 14548475634369201754
21130935 74 18260832561881155931
21307412 95 11527943486852039828
21315764 119 13183019635803083224
21792934 111 17676489428451157909
23576562 1 14835535047652969707
24771293 8 18334295400877763430
25269216 80 16271638013913940613
2747138 104 17531538597967312115
3383291 50 16443356372843684019
3418910 222 17418102010044083025
3711267 37 17489874825589705968
397830 11 18335708259907357410
4093350 32 17704078365572306390
4169191 19 18412825781050302137
4258327 124 17989485247076656951
4403749 210 18408038512335429423
5109719 28 18335422361762691080
5223283 242 18057896745474120934
5364581 5 18187366587878590052
5718773 13 8574438621280520496
59682541 35 18113626685764047699
6608658 132 15841561742712061250

> <PUBCHEM_SHAPE_MULTIPOLES>
663.36
23.41
3.56
1.78
22.64
0.88
-0.18
20.51
10.5
5.42
0.39
-1.92
0.58
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1364.86

> <PUBCHEM_SHAPE_VOLUME>
384.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
