24979155
  -OEChem-05062413253D

 44 46  0     0  0  0  0  0  0999 V2000
   -5.5262    3.7795   -0.5388 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -4.2279   -1.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -2.3813   -0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    1.9476   -1.3437 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9337    1.4249   -2.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -3.7844    0.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1995    1.6117    0.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654   -0.7421    1.1020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    1.2350   -1.6709 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5526    2.7527    0.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    3.1559    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826   -2.1485   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -2.8477    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -3.4623   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    0.3713    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    0.1725   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -1.0874   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.9496    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -0.6898    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -5.0727    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441   -1.9850    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    0.3374    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    1.8600    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.5213    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7099    0.2181   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    2.5856    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246    1.2823   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    3.6570    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    2.4661   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -3.4094    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -2.2316    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -1.2467   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -2.7687    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935   -0.5704    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9588   -5.5862    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -5.6947   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -4.9218   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -0.5699    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    1.1012    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    1.6278    2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.6647   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916    3.5023    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566    1.1764   -1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    4.7145    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 38  1  0  0  0  0
  9 16  1  0  0  0  0
 10 28  2  0  0  0  0
 11 23  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 21  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 29  2  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24979155

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 -0.71
11 -0.57
12 0.09
13 0.36
14 0.54
15 -0.02
16 0.13
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.3
21 0.57
22 0.12
23 0.04
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.37
29 0.18
3 -0.57
32 0.15
33 0.15
34 0.15
38 0.37
39 0.15
4 -0.52
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.52
6 -0.66
7 0.59
8 -0.55
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 8 donor
3 10 11 28 cation
3 7 11 23 cation
5 7 10 11 23 28 rings
6 12 15 16 17 18 19 rings
6 22 24 25 26 27 29 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>
2

> <PUBCHEM_CONFORMER_ID>
017D26D300000001

> <PUBCHEM_MMFF94_ENERGY>
99.0491

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17843376713397803309
10675989 125 18196932176106486265
10937287 8 18410853261442549131
11370993 70 18411133658198176993
11513181 2 18201435934895118430
12107183 9 18263625360813133130
12156800 1 15879476425769273463
12633257 1 18262502707463891424
12655364 131 17907815671265893778
12788726 201 17325780669623847388
13009979 54 17178276786901096130
13140716 1 18334856082629776075
13590594 115 17259911719432193723
13726171 33 14927634342231947687
138480 1 17835241142915830499
13965767 371 18114173099507797036
14178342 30 18188777291298351181
15210252 30 17101466694958579591
15420108 30 18338218436880314482
15961568 22 16611675432447024316
20567600 299 17905044747092094717
21133410 90 17258758847547405879
21860390 5 18055633910675947014
22749437 52 18409451354236953873
23559900 14 18198621038539395449
3117164 225 18338219571194532928
4366758 6 18122311749275755285
469060 322 17328890079480044290
474 4 18268143163496573643
550186 7 17696207167914115972
6443956 14 17905611003684576029
9981440 41 18339918315963289907

> <PUBCHEM_SHAPE_MULTIPOLES>
545.31
9.19
6.49
1.46
11.27
4.11
-0.55
-11.82
0.89
-3.74
0.41
-0.31
-0.49
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1172.555

> <PUBCHEM_SHAPE_VOLUME>
302.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$