4806979
  -OEChem-05072415493D

 47 48  0     1  0  0  0  0  0999 V2000
   -4.1350   -2.3896    0.1494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4639   -0.8642   -1.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    2.6386    0.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -0.9233   -0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.2043   -0.0541 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    0.6651   -0.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -0.7617    0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713   -1.3777   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    0.1982    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -0.4264   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -0.2311    0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0285   -0.7016   -0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -1.3981    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    0.2179    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.8991    2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429   -2.1691   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -0.6865    0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469    1.5993    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    2.0323   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396   -0.2349    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627    2.0507    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    1.1337    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    2.7319   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.4492    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874   -1.7578    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -2.3807   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -1.4643   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    1.2178    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    0.1960    1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.8535   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570    0.5374   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    0.3660    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -2.0916    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3940    0.2936   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -1.7422    2.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -0.3423    2.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -0.2440    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -1.5498   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681   -2.9969    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -2.6203   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    2.3345   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5664   -0.9364    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    3.1163    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333    1.4853    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    2.4973   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042    2.4073   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    3.8136   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4806979

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.37
11 0.36
12 0.57
14 0.1
17 0.18
18 -0.15
19 0.57
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.06
3 -0.57
34 0.37
4 -0.66
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.84
6 -0.73
7 0.3
8 0.3
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 cation
1 6 donor
3 13 15 16 hydrophobe
6 14 17 18 20 21 22 rings
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0049594300000001

> <PUBCHEM_MMFF94_ENERGY>
72.9452

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18336546118116992491
10670039 82 17202783539300386256
10906281 52 17845952740793654881
11045977 3 18187651297213321811
11405975 8 18335419049889491763
12107183 9 17975127647909933793
12236239 1 17530967960908764827
12403259 118 18271233963448619995
12403259 415 17458338620001285575
12596602 18 17967252018567770985
12616971 3 18272926111965132247
12670546 56 17967527956972920947
12788726 201 17703801296699954224
13167823 11 18334573542627945467
13533116 47 17676486107829514826
13583140 156 18334587866158923835
13785724 45 17907579130121742202
14251764 38 18339929220717176457
14341114 176 18334582343326670905
14341114 328 18408323293777003529
14739800 52 18337951311337014192
14849402 71 18113617915741820876
15142526 21 17898853715017664104
15788980 27 18342736282782473091
15849732 13 18060135398197525846
15961568 22 18334583472413375981
17844677 252 18410581656369282345
17980427 23 17415810657765375824
18222031 100 14923946743135239623
20715895 44 18127407844058077633
21065198 48 18334292106184250719
21315763 129 18341048515375287001
21315764 268 18334009472062489421
23227448 37 18129662040378637541
23402539 116 18337104580388726367
23559900 14 18058177141237731246
268830 7 18187356640760348989
3004659 81 18412265008750522272
3411729 13 18334297613181786724
34797466 226 18130801065958633885
5104073 3 18187087265001923931
633830 44 18408317778717638319
960060 61 10952048978794532168
9971528 1 17240485805690119950

> <PUBCHEM_SHAPE_MULTIPOLES>
448.52
14.07
2.6
1.34
7.07
1.24
0.02
3.8
-2.35
-2.06
0.1
-1.48
-0.36
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.932

> <PUBCHEM_SHAPE_VOLUME>
260.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$