54681790
  -OEChem-05032423123D

 47 49  0     0  0  0  0  0  0999 V2000
   -3.7409    4.0749    0.4256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446   -2.0788   -0.8082 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -2.9727    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    1.4087    1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9130   -1.1605    2.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -2.2438   -2.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -2.6382   -0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    1.1934    0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -2.0153    0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -2.6067    0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    0.3389    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    2.6354    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -1.0467    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    0.6975    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -0.7864    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    3.2836   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -1.5985    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    0.8508   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -1.8868   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -1.3347    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    3.1171   -1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7426    0.0046   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -1.3648   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999   -0.3455   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036    0.5377   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400    0.1383    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8471    1.9047   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4836    1.5052    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872    2.3884    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    2.8359    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064    3.1064    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    2.8962   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    4.3554   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    1.9077   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -2.9652   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    2.0689   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    3.4961   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    3.6782   -2.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153    0.4173   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -2.0284   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712   -2.1280   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420   -2.9292    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -3.2550    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.1819   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0628   -0.5324    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    2.5808   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    1.8679    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 43  1  0  0  0  0
  4 14  2  0  0  0  0
  5 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54681790

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
115
47
87
18
39
27
117
154
173
70
130
106
148
171
11
88
112
77
141
9
169
124
26
78
136
166
65
101
131
7
85
62
31
133
158
63
45
139
93
103
149
67
46
170
89
74
60
10
168
66
55
156
94
146
128
142
155
160
82
127
19
172
12
32
119
122
147
92
49
137
164
102
151
2
58
95
35
54
97
132
129
28
68
108
109
3
125
159
167
51
153
50
24
6
165
8
98
79
162
138
17
53
134
157
121
86
52
48
37
69
91
72
143
104
41
144
14
4
135
36
152
33
111
20
5
140
99
118
57
100
123
13
15
56
175
174
16
34
43
75
120
83
40
38
145
73
25
30
96
107
84
76
163
80
81
150
126
64
23
42
105
21
116
22
71
59
161
113
44
110
61
90
29
114

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.64
11 0.12
12 0.3
13 0.03
14 0.62
15 0.03
17 0.05
18 -0.15
19 -0.15
2 1.45
20 0.62
22 -0.15
23 -0.15
24 -0.01
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.18
3 -0.53
34 0.15
35 0.15
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.42
43 0.45
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.57
6 -0.65
7 -0.65
8 -0.48
9 -0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 21 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
6 11 13 18 19 22 23 rings
6 24 25 26 27 28 29 rings
6 8 11 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
7

> <PUBCHEM_CONFORMER_ID>
034260BE00000001

> <PUBCHEM_MMFF94_ENERGY>
59.9742

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.114

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 14724905077910899963
11014199 57 18336828692658383973
11273773 38 17978230452834675209
11513181 2 18196664097179140588
12107698 1 18411133675552152127
12422481 6 18124849319407656506
13944108 23 16896513192378109821
14251751 93 18410286987279489925
14251757 5 18130223736170076713
14347332 77 18271235118964238455
14713325 29 18408611378925433795
14790565 3 17835807399889172265
15183329 4 18411699859753200934
1601671 61 18410291376946972090
16628084 112 17611474030338407850
221357 26 18342171215278351559
22393880 68 18343580737861720186
23559900 14 18339913913553303953
3388396 114 17981035637683221085
350125 39 18411139139056215067
3610482 184 18261693513981690084
46194498 28 18264207087794184670
469060 322 15213309664067539539
508706 21 17894346687652638621
5283173 99 18341612594894155218
57527585 103 16735241675885549563
6287921 2 18335143128390001341

> <PUBCHEM_SHAPE_MULTIPOLES>
558.24
11.5
4.34
1.33
3.7
2.18
-0.1
-0.26
-2.18
-2.71
-0.68
-0.66
-0.1
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
1177.217

> <PUBCHEM_SHAPE_VOLUME>
314.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$