132317801
  -OEChem-06192423313D

 33 34  0     1  0  0  0  0  0999 V2000
    5.5781   -1.1917   -0.4272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    0.9356    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -2.0702   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.1563   -0.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    0.6371   -0.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    1.6404   -0.3906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2230    2.7427    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    2.1611    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307    0.6625   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    1.1969   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -1.2202   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    0.4244    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410   -1.6991    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1785   -0.2696    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -0.7778    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108   -2.8771    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    0.1283   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -0.5795   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    2.1601   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    3.4027   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    3.3531    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.6316    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    2.9725    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    1.1688   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008   -0.1712   -1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    0.7780    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    1.7315   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -1.1337    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -0.4155    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -1.3259    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063   -3.2569    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -3.4875    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811    0.3167   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317801

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.3
11 0.62
12 0.39
13 -0.14
14 -0.15
15 -0.15
16 -0.3
17 0.16
18 0.18
2 -0.36
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.66
5 -0.62
6 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 3 acceptor
6 4 6 7 8 9 10 rings
6 5 12 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07E3026900000001

> <PUBCHEM_MMFF94_ENERGY>
44.1356

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17774144709249728212
10616163 171 18410856521244086006
11046707 91 18335417967451997526
11578080 2 17896858002112461165
12500047 106 18127684925145788896
12553582 1 18335128783072339649
12633257 1 16486979547740932790
12824470 246 18041274465232396707
13103583 49 18049473558365360411
13538477 17 18335416833507161588
14251764 30 18116729597508928467
14576447 43 17749387083695592810
15042514 8 18410864231079368169
15061688 2 10663562378058645075
16752209 62 18338497687079646975
17804303 29 18272368685287003249
18915474 69 18113901584845114878
19422 9 18261116291656680412
19784866 135 18341897402275260355
200 152 16950567644951670832
20291156 8 18263361550440999379
20645476 183 18192144902409973157
20681677 155 18268430140152453488
21634736 98 18260547878805480228
21713013 43 17241035634635074479
221490 88 18341894113047573920
23402539 116 16950849111723276612
23402655 69 17023742304322605396
23503958 8 18411702058581024362
23559900 14 18340758308466547032
23598288 3 18411705395839231101
23598291 2 18041292014447897196
238078 22 18334298686121406560
312423 11 18334869350115848396
465052 167 18194130844186229999
4921388 177 18339647733028818510
5104073 3 18271802402939952040
58051976 100 18337391548069426372
602551 16 18343015563273404298
7970288 3 18266742565682107831

> <PUBCHEM_SHAPE_MULTIPOLES>
350.6
8.97
2.72
1.19
8.76
0.34
-0.11
5.6
0
-4.06
-0.42
0.38
0.07
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
720.11

> <PUBCHEM_SHAPE_VOLUME>
200.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
