56478325
  -OEChem-04252406013D

 49 50  0     0  0  0  0  0  0999 V2000
    2.3678   -4.0222    0.3190 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    2.3023    0.3612 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -1.3243    1.8243 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    2.4701    1.5816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    1.8399    0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -0.2165    2.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -2.3555    2.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -1.7453   -2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -0.7999   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -0.6966    0.8955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112    1.2337   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -0.1756   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216    3.8584   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -2.1178    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -2.1472   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -1.5508    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -1.5451   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    4.9269    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.2635   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -3.2810   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -3.3105   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    1.1878   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -3.8774   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759    2.3955    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    0.8376   -1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    3.2529    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523    1.6947   -1.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406    2.9024   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7071    1.6674   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    1.2355   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   -0.1715    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383   -0.7853   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    3.7005   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    4.1456   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.7248    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -0.6265    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    5.0900    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    4.6483    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    5.8751   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -0.2924   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.8595    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -1.2828    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -3.7926   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -4.7847   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.6784    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -0.1015   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216    4.1929    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    1.4217   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790    3.5698   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 19  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56478325

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.91
11 0.11
12 0.3
13 0.11
14 -0.01
15 0.09
16 -0.15
17 0.54
19 0.5
2 1.09
20 0.18
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 1.45
35 0.37
36 0.15
4 -0.65
42 0.42
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
6 -0.65
7 -0.65
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 14 15 16 20 21 23 rings
6 22 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
035DCA7500000001

> <PUBCHEM_MMFF94_ENERGY>
41.2555

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 17903922506628958512
10670039 82 18341047509872658260
10794284 68 10954329336705599104
10871710 139 18341048614333387517
10937287 8 18410292506038145836
11049842 53 18200860799977442722
11273773 38 17691410711114157693
11828042 279 17832692484703775917
12788726 201 18268983370267524269
14114211 80 17988656164297064377
14251757 5 18198908208600763228
144659 178 17261032121796857712
14675019 173 17758957017976496986
14713325 29 18191880134566296491
14790565 3 18410295791883260684
14918310 93 13525357708933314568
15082195 135 18196640801556205511
15163728 17 18410865368829171854
151778 21 18197218036223121897
15210252 30 17188132289109076393
15575132 122 18409165524385399573
16120349 67 18042704934613959156
16991981 162 17540281038606478692
17921350 177 17176570967118552861
21033650 10 17900830654483523838
21458453 9 11242546604189856020
21857420 4 16822491862008575772
27425 322 17825109195686768873
325973 47 17545881525431645053
38570 142 18041005055177614142
469060 322 16878499163234620517
5252454 2 18059858316634528265
5283173 99 18127414664766453516
53794403 172 17977666403691386221
550186 7 18128548243563132548
550186 83 17181082228962331427
6608658 132 18270104855607656175
7288768 16 17749390415999384123
7808743 9 18341328989376606975

> <PUBCHEM_SHAPE_MULTIPOLES>
546.49
11.74
6.66
1.73
4.55
1.58
0.71
15.5
-3.72
-1.36
-0.41
0.53
-0.92
-3.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1104.6

> <PUBCHEM_SHAPE_VOLUME>
319

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$