24426706
  -OEChem-04262417023D

 52 55  0     0  0  0  0  0  0999 V2000
   -7.7341   -2.0584   -2.6072 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0625   -2.3119    0.6166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    0.7811    0.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    2.7199   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0144    0.6431    1.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0901    0.1276   -0.7704 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8156    1.8991   -1.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    0.1982    0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -0.6054   -0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9647    0.6815   -0.7459 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4264   -0.2611   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    0.5279    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -1.6178    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0789    0.7056    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916    1.6784    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -0.7899    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    1.5896   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.4447    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    0.4341    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.5081   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -0.3559    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -2.2299    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.6963    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232   -0.0948   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9679   -1.4462   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013   -0.3076    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6666   -0.0276    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8840   -0.5558   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5694   -1.1852   -1.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5904    0.1431    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9612   -1.1156   -1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9822    0.2128    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    3.6710   -1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6676   -0.4166   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    2.3171   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -1.2744    1.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    1.3612    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.5615   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -1.1114    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802   -3.2845    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104   -1.6203    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9390   -1.9360   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -0.4185   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -1.2420    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -1.1359   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1431    0.6578    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5106   -1.6000   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5338    0.7566    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    4.4279   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998    3.2168   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    4.1921   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7513   -0.3622   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 27  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 45  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 46  1  0  0  0  0
 31 34  1  0  0  0  0
 31 47  1  0  0  0  0
 32 34  2  0  0  0  0
 32 48  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
24426706

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
178
110
190
93
176
131
75
72
123
179
58
165
61
124
120
52
36
73
17
37
147
162
145
18
16
141
102
140
138
118
117
149
78
39
113
129
112
89
127
77
135
130
29
84
59
109
200
106
183
136
189
153
2
115
188
87
154
157
108
182
43
26
88
50
49
94
21
92
98
99
8
114
7
186
160
62
67
105
104
45
70
132
155
14
133
56
139
12
126
193
76
6
69
116
44
185
163
27
180
66
198
20
54
122
184
111
48
151
187
83
79
25
142
19
85
100
11
107
177
172
173
41
9
174
170
167
47
13
166
101
30
152
159
80
33
128
71
57
3
197
121
146
15
65
82
148
125
35
181
86
10
164
23
1
196
137
55
103
63
22
97
156
171
38
169
64
168
199
81
34
158
119
134
60
143
53
74
192
161
32
42
95
90
28
24
144
150
51
5
191
175
31
195
91
96
194
46
40
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.18
10 0.91
11 0.23
12 0.03
13 0.04
14 0.08
15 0.08
16 0.33
17 -0.15
18 -0.15
19 -0.18
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 -0.11
24 0.13
25 -0.15
26 0.34
27 0.57
28 0.12
29 0.18
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 0.28
34 -0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
45 0.37
46 0.15
47 0.15
48 0.15
5 -0.57
52 0.15
6 -0.52
7 -0.52
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 acceptor
1 9 donor
5 2 8 11 13 16 rings
6 11 13 20 22 24 25 rings
6 12 14 15 17 18 21 rings
6 28 29 30 31 32 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0174B8D200000004

> <PUBCHEM_MMFF94_ENERGY>
116.0837

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.064

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12463569578567482667
10076449 9 18260264140745255029
10162869 55 18408604777892144864
10299344 5 18131351894913095491
10533779 47 11599732779073754900
10883706 142 10665228159601894897
11061554 47 14851599981597031758
11135609 99 17417805206291850519
11211813 89 17967254209069696003
11456790 92 8430313554121150822
11621639 183 14692031111403172795
11672396 167 17969214535534984434
12013929 94 17275105050293247247
12089408 11 18272655610561408298
12144603 126 18343023272834568315
12539745 222 16702025245317207449
12838862 33 17386001793624317802
13947947 19 18411983589503456735
14118638 360 17894912872354393328
14251764 46 16917069953537479322
14344974 52 16660649591850622667
14428016 86 9727633903902959833
15198563 99 17531243894866494557
15247644 1 16845575313922599038
15510794 2 15769783437454070965
155225 1 12901542430653610815
1818759 1 17203609289506642439
18603816 31 17560507500746947791
20105231 36 15123513593061480118
21792961 116 17312822646334150289
232437 2 17918556821130892371
23389318 12 18408322190081230070
23576562 1 17168991252696959095
249057 3 16298392374808117099
306946 40 16732699480653781812
3092352 35 17775570815730728574
3178227 256 12967127229307577659
335352 9 18408886248167985979
4017518 198 17632578267017517263
45377200 153 17060620035919388662
4874694 18 17385725799031619706
5219985 9 18412542103156477393
54039377 194 18411417333342634367
57828716 72 17458062703509062156
5937810 71 16226317111870528111
59521270 166 17989205912312594137
6057620 51 18343024355023896058
6081469 158 17385722478673466566
67123 10 18343303660551459386
9962374 69 18201995555636389841

> <PUBCHEM_SHAPE_MULTIPOLES>
661.13
43.94
2.3
1.38
3.23
1.24
-0.42
-14.98
-15.16
1.06
-1
-2.75
-0.28
-3.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1419.686

> <PUBCHEM_SHAPE_VOLUME>
366.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$