54654965
  -OEChem-05102412423D

 67 70  0     1  0  0  0  0  0999 V2000
    2.6232   -4.6221    0.5400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    0.7812    1.3290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.1874   -1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    2.3869    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    1.8729   -3.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8297   -0.7894   -1.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6000    1.0494    2.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    1.3018    2.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253    0.5343    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    0.1411   -2.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041   -1.1202    1.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    1.7701    0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229   -0.5355   -1.2461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5841    0.2603   -0.5996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7862   -2.0254   -1.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -2.4162   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -1.5360   -0.8044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4947    1.7806   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -1.5205    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9334    1.2311   -2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -0.2077   -3.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160    1.6376   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    2.1645   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313   -1.1022   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    1.5148   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    2.5634    1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    1.9050    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    2.4320    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8002   -0.7640    0.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0177    0.7187    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -0.7416    1.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -1.7142    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608   -0.9692    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7895    2.4305    2.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -2.9141    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -2.1691    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -3.1416    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -0.5152   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947    0.0594    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -2.2667   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0939   -2.6446   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -3.4740   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   -2.2996    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6594   -1.9519   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    2.1109   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    2.2048   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -0.8311    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -2.5245    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -0.2536   -3.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    0.5301   -4.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -1.1741   -4.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    1.1071   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0092    2.9886    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -1.3843    1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297    2.7809    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3308   -1.3541    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -1.0458   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    1.7428   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0818    0.9542    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4444    1.3100    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2753   -1.5536   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -0.2316    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4543    2.6265    3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8484    2.6957    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1961    3.0435    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -3.6623   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -2.3326    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  2  0  0  0  0
  6 24  2  0  0  0  0
  7 30  1  0  0  0  0
  7 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 11 54  1  0  0  0  0
 12 27  1  0  0  0  0
 12 58  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 35  1  0  0  0  0
 32 61  1  0  0  0  0
 33 36  2  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 37  2  0  0  0  0
 35 66  1  0  0  0  0
 36 37  1  0  0  0  0
 36 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54654965

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
143
147
23
141
90
89
101
72
150
132
8
97
64
46
49
112
86
84
116
152
52
122
115
59
148
130
117
102
93
63
110
38
42
127
149
80
83
105
124
106
153
107
54
75
123
50
145
76
48
100
118
85
95
56
19
136
131
58
133
33
9
96
98
135
137
81
91
66
55
92
21
120
113
126
121
60
104
28
128
47
35
68
103
139
43
140
144
109
119
20
82
22
31
125
17
51
40
129
32
88
138
69
34
67
36
10
30
77
151
73
15
37
11
45
27
26
108
87
142
6
62
18
114
53
14
13
134
44
78
79
146
25
94
99
70
41
111
65
24
74
57
39
12
71
5
7
61
16
3
29
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.18
10 -0.66
11 -0.73
12 -0.76
13 0.3
14 0.28
17 0.28
18 0.28
19 0.06
2 1.45
20 0.54
21 0.3
22 0.09
23 0.08
24 0.57
25 -0.15
26 -0.15
27 0.2
28 -0.15
29 0.3
3 -0.56
30 0.28
31 -0.01
32 -0.15
33 -0.15
34 0.28
35 -0.15
36 -0.15
37 0.18
4 -0.36
5 -0.57
52 0.15
53 0.15
54 0.37
55 0.15
58 0.42
6 -0.57
61 0.15
62 0.15
66 0.15
67 0.15
7 -0.56
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 22 23 25 26 27 28 rings
6 3 13 14 15 16 17 rings
6 31 32 33 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0341F7F500000001

> <PUBCHEM_MMFF94_ENERGY>
111.1687

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.921

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18334857191549035410
11408170 132 10951502445177509179
12047536 79 17560244621759920177
12128747 34 18336533929047532789
12422481 6 17988923336747875293
12677640 9 17979909733497462079
12778500 126 18342741822899661352
13402501 40 17968644004620808938
13782708 43 15140965101952726633
15064986 96 17559955412206745878
1813 80 16950273005994877988
19301679 30 17603581937467967981
1979834 28 18260259781147844494
20554085 129 14908184165882572783
20567600 254 13901910037346361919
20578428 11 14129920200595387735
20775530 9 18188752978095383974
21033648 29 14261340393447008192
21421861 104 18409725201320085500
25269216 80 15791736269708748935
394071 54 18408601448639252843
44575985 47 17482571693812478305
463206 1 18119236505610631450
469060 322 17096082464412015254
5104073 3 18337689576794731475
57527585 103 17256232753873932086
86090 222 17894912927641050506

> <PUBCHEM_SHAPE_MULTIPOLES>
711.13
18.64
4
2.81
36.21
2.53
-1.62
-0.66
17.55
-3.87
0.98
1.31
-1.34
-2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
1484.576

> <PUBCHEM_SHAPE_VOLUME>
403.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$