24983221
  -OEChem-04162417293D

 46 49  0     0  0  0  0  0  0999 V2000
    2.3498   -1.0699   -2.4551 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    0.8365   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    4.1200   -0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829   -0.4669    2.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725    0.6594    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3192    2.4699    0.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    0.2711    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    1.6762   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    1.5114    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    2.8885   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -0.2687   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076    3.0079   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.8187    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112    2.1865    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978   -0.6422   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793   -1.7421    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210    2.5285    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -1.5657   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139    0.3108    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5689   -2.1157   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    1.3104    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -1.1223    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.8458   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -1.7911    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -3.2380   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -3.1834    1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -3.9067    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -0.2856    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.3898    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2633    2.0252   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    1.2471   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    2.0183    2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    1.2445    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    3.5874   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    3.4191    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -0.2538   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    3.5290    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873   -2.1790    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2290   -1.8605   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3704   -2.8356   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    1.1833    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -0.9507    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -1.2466    2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -3.8174   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -3.7043    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -4.9907    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 42  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24983221

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 0.3
11 0.1
12 0.71
13 0.08
14 0.05
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.09
2 -0.28
20 -0.15
21 -0.15
22 0.05
23 0.18
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.53
40 0.15
41 0.15
42 0.45
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.84
6 -0.66
7 0.37
8 0.37
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
5 2 14 17 19 21 rings
6 11 13 15 16 18 20 rings
6 22 23 24 25 26 27 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CONFORMER_ID>
017D36B500000001

> <PUBCHEM_MMFF94_ENERGY>
84.5826

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 17108168123967506027
10764073 3 11892174392624349740
10871710 139 8826636352186082372
10928967 22 18267039279260475783
11421498 54 17632030735663865672
11595378 159 15769507473236899435
11991303 11 17250909416999606116
12107183 9 18198638640138807969
12363563 72 18336831883597265842
12422481 6 17986691272546194699
12596602 18 16772679982307808377
12623949 98 16740056476422906747
12655387 17 18267315249190659301
12990986 174 18049158865752677466
13150687 139 17899999402440616812
1361 2 18123185963903379841
14251757 17 18040994076972089811
14429380 30 18264204721478727154
14681488 357 18059307465272079878
14848160 33 18410853269848049183
14863182 85 18265057010593983996
14910700 183 18053083297915311744
15003188 105 18259979371144006866
17138139 8 16910298289160736927
17492 89 18339919312269549510
17818456 19 17701845218781112561
17974551 9 14687809909389498586
1813 80 18341902878891111107
19301679 30 18339369660446850459
20645477 70 18117835727665066945
20775530 9 18263090928772747310
21285901 2 17823404050134943461
21315759 227 18261943042875887270
21458453 9 17983259726889873066
23559900 14 18265883662938791568
23572383 38 18192408832159949188
25222932 49 18196933494518716015
3044373 233 18041580095105778907
345986 75 17917997187366900001
3737641 26 18342749511028394340
404807 78 17172664806016757658
44062 13 18119809114755233623
460360 51 18340218431610079357
46194498 28 17678730366076462213
463206 1 18198338665946408663
5223283 242 18041264484350952253
5265222 85 15532242390601981726
5309563 4 18411419526899921092
56633871 153 18054234224269026835
57359948 33 17748819739863774741
59682541 52 18195220409043646239
613672 6 18124577700927494862
6433294 58 18337670935497436979
6823239 73 17488765379834007476
7808743 9 9941508732753930202
9709674 26 18334856078376831320

> <PUBCHEM_SHAPE_MULTIPOLES>
529.95
11.26
4.84
1.61
11.11
0.74
0.24
-9.9
-0.63
-4.76
0.34
0.49
-0.82
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1152.515

> <PUBCHEM_SHAPE_VOLUME>
289

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$