60477737
  -OEChem-04252406073D

 56 59  0     1  0  0  0  0  0999 V2000
   -2.6816   -4.4489   -0.8780 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    3.3430   -0.2768 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    3.4126   -0.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -2.9242    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -2.2020    0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    1.1347   -0.9671 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873    1.4971   -1.3315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    0.6878   -0.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8242   -0.6277   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    0.6544    1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    2.4777   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    2.6892   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -1.7971   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -0.6670   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.4086    1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    0.8693    2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    2.6958   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -3.0056   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6854   -1.8756   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    0.3773    3.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    0.8382    3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    1.7177   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -3.0449   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    0.5921    4.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    0.7042   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    3.8065   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -0.6376   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7260    1.0664   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -1.6171   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.2548    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    0.0870    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -3.2098   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507   -1.7474    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0030    1.4595   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.4365   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    3.6381   -2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7238    1.9128   -2.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -1.7750   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    0.2350   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    0.2261    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016    1.0611    2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053   -1.9061   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    0.1833    3.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    1.0050    4.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3694   -3.9794   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600    0.5671    5.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9221    4.8353   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -0.8701   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    2.0879   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    0.4401    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944   -4.2948   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -2.9349   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -2.7592    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918   -1.2781   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -1.0987    1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1562   -2.6314    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 35  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  2  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 41  1  0  0  0  0
 17 26  2  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 31  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60477737

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
68
116
67
130
49
142
100
140
133
126
42
6
131
97
106
155
18
165
78
12
117
154
144
74
25
151
123
111
86
20
76
107
139
103
108
122
16
33
1
109
85
114
60
132
13
52
91
32
40
164
36
102
79
63
88
105
112
120
39
81
8
45
35
83
110
3
128
64
141
99
129
44
51
23
27
26
37
56
34
159
48
84
101
98
160
119
162
4
156
115
124
157
158
161
61
47
59
24
30
127
14
134
137
65
89
163
113
75
57
147
38
121
58
53
54
95
138
15
146
22
93
152
143
92
90
148
9
150
125
77
135
62
94
71
69
17
11
43
104
41
50
145
72
96
118
10
46
153
136
55
149
80
28
87
31
29
5
21
70
7
82
73
19
66

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.18
10 -0.14
11 0.57
12 0.24
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.05
18 0.18
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.33
23 -0.15
24 -0.15
25 0.05
26 -0.11
27 -0.15
28 -0.15
29 0.08
3 -0.57
30 0.08
31 -0.15
32 0.28
33 0.28
35 0.37
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
6 -0.73
7 -0.57
8 0.59
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
5 2 7 17 22 26 rings
6 10 15 16 20 21 24 rings
6 25 27 28 29 30 31 rings
6 9 13 14 18 19 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039AD12900000002

> <PUBCHEM_MMFF94_ENERGY>
98.8855

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18191002562132992573
10622 236 18054214707864301087
10928967 22 18264789691644533470
11135926 11 17388845224967555084
11828532 37 16373010799793146641
12128747 34 15982603714252450076
12202916 173 17462260737076916960
12596602 18 17703791435897828864
13347071 3 17620752117580417654
1361 2 18046338897130528853
14068700 675 18130498738298782134
14114206 34 16878217567751392668
14117953 113 18411411787659271335
14659021 117 18113328696411288664
14844126 61 18190176793470330492
14950920 106 17775563152464632680
15264996 142 18336839666268950002
15320467 1 18409158926662025126
15361156 5 17895202060686907116
15968369 26 16683407532562875463
16993438 75 17898844652372588052
19315092 285 17915738884783103089
21049683 118 16123080631869776467
21304303 282 17416698938881614809
21796203 349 17972636296981557840
23559900 14 18266163119148497775
25025965 108 17971450950538516602
3380486 145 18265062331762687632
45266715 3 17459453628266847528
463206 1 18335986457887071335
469060 322 18409446951748022634
497634 4 18131071515152882571
50150288 127 17053915274026279459
508706 21 17240767233443717720
613672 6 17386001819157406712

> <PUBCHEM_SHAPE_MULTIPOLES>
657.27
14.01
5.04
2.81
15.36
1.48
-4.04
12.29
-0.04
-0.07
2.83
-4.37
-1.77
-3.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1404.53

> <PUBCHEM_SHAPE_VOLUME>
367.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$