24819471
  -OEChem-05112409293D

 54 56  0     0  0  0  0  0  0999 V2000
    5.0857    0.4585    0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    2.4529   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    0.9090    0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    1.9871    1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9641   -1.5271    1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    2.4810   -0.4039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.9615   -0.5125 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.6941   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    1.4072   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430    2.1332    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    1.9519    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    2.6494   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    1.1610   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    0.7930    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -0.8636    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801    0.4493   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3272   -1.2858   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -1.7876    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -3.5555   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    0.3460    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674   -2.6318   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -3.1335    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9264   -0.8076    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -0.6348   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875    0.7500    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -1.2117   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    0.1732    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6518   -4.9942   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2486   -1.4093    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7941   -1.9157   -1.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    3.4713   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    3.0625    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    1.0453   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800    1.6095    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    3.7094   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    2.0574   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    2.3292   -2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -0.1684    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.6718   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -0.6258   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160   -0.6049   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935   -1.4637    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368   -2.9501   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -3.8438    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353   -0.9970   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824    1.5144    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099   -1.9822   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4214    0.5035    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173   -5.5205    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6753   -5.4776   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757   -5.1078   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5046   -2.9600   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4266   -1.3039   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8854   -1.8362   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  5 29  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24819471

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
192
91
208
138
72
94
162
22
203
165
14
77
90
43
10
133
202
99
79
143
168
5
207
118
172
87
62
123
23
171
120
64
61
211
140
155
196
27
73
126
49
130
39
20
42
30
57
200
191
9
163
98
199
4
179
112
141
201
180
55
59
29
103
174
46
131
145
89
75
93
146
209
190
132
7
166
52
83
170
50
95
182
86
150
6
213
25
65
125
111
26
88
67
144
188
164
194
82
205
71
17
204
60
51
128
189
40
28
85
56
35
161
181
21
58
129
113
44
157
151
33
127
68
185
160
106
154
36
13
53
212
142
18
183
176
105
69
173
156
24
152
76
178
122
195
210
175
136
153
117
139
31
8
149
187
137
102
70
97
169
206
11
80
84
54
198
16
96
45
147
37
19
108
15
184
124
101
74
107
115
47
159
41
63
3
100
177
48
116
110
32
92
114
148
2
167
135
34
134
78
197
66
119
38
158
81
186
109
121
193
104

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.36
10 0.72
11 0.2
12 0.3
13 -0.04
14 -0.15
15 0.08
16 0.46
17 -0.15
18 -0.15
19 -0.14
2 -0.02
20 0.08
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.14
29 0.42
3 -0.36
30 0.06
38 0.15
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
6 -0.66
7 -0.41
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
017AB70F00000001

> <PUBCHEM_MMFF94_ENERGY>
88.8583

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 168 17489316256308280662
10066227 49 18410292515271963823
10168742 298 15936407854388742035
10951579 204 16154254015336000479
11059845 2 17484815818050951473
11409948 41 18340189883052342215
11409948 8 18270385133259461626
11456790 92 12031524163565501308
117089 54 18339647720329182478
12522641 24 17989202694332401616
12522641 33 18190750920263526092
13008946 170 18195242449841077197
13383661 66 17557431977577243958
13533116 47 18413670227566229104
1361 2 18409167706086432714
13617811 41 15502371227474347783
13782708 43 18186800245053732557
13989917 61 18409732880664523706
14040222 275 18195550111924033470
14556957 393 13262667115679449831
14675020 138 15841558465567306421
15152005 1 18124032326408549742
15328684 2 17489321762914510283
15352257 5 18261110802968219779
15467298 65 18056183902814114695
15475509 35 18202274819306603024
16728300 4 18059572430404715861
17492 89 18266456513039580940
1768 124 18411979174287151362
19053607 189 8645327408889818478
19301679 30 18412827958235075101
20165401 70 18342454841780885935
20554085 129 14979962471446069351
20771845 140 16558752312559085487
21049683 118 13182731525281872988
21130935 74 18413672426810718913
21344244 181 18113901580334156507
21682296 61 18335704905917285017
23569943 247 18337393717260656707
255183 451 18335705996981539868
2835820 82 18410011005413736571
33532 11 18411698811859853683
34797466 226 16588022467452795037
3504750 166 18201718415231500029
3534868 343 18261406580456156644
397830 11 11383823922700589789
46194498 28 17603304869486652740
513202 73 18334574595258890949
5372103 7 15358847650623449782
57359948 33 13552011297257622403
57828716 16 17632587028728682201
60111433 81 13168857011742227564
6441014 3 17618219512668549330
9555976 147 17416696743435525617
9831232 110 18334854983239149358

> <PUBCHEM_SHAPE_MULTIPOLES>
578.08
26.5
4.73
1.16
47.33
3.31
-0.05
24.64
0.25
-11.76
-0.97
0.48
-0.27
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1228.612

> <PUBCHEM_SHAPE_VOLUME>
323.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$