168318724
  -OEChem-07212422543D

 64 69  0     1  0  0  0  0  0999 V2000
   -4.2256   -0.0709    1.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    1.4213    0.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1313   -2.7785   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -0.3254   -2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    1.2933   -1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -1.5615    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -3.0710   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4061    0.2578   -1.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    0.4636   -0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7546    1.0377   -0.8343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0744   -0.6566    0.6079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6926    1.0242    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350    0.0844   -1.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -1.2980   -1.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6421   -1.7138   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -0.1549   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -1.0950   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -1.2874    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    2.3154    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812    0.7868    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267    0.2191   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    1.8199    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    1.2905   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -1.8911    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    2.8349    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    1.7726   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -1.9681    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    3.3187    1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    2.7874    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -2.5599    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -1.4068    2.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -1.9530    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.8237    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093    0.1833    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -0.7412   -1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    1.2273    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900    1.2185   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    2.0572   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    0.5277   -2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -0.0114   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0006   -2.0523   -2.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -1.6315   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -0.5314    2.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -2.0759    2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451    2.2699    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    3.1913    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    2.4791    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7702    0.8818    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737   -0.2335   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    1.5036   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -2.4117    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    3.2558    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    4.1083    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070    3.1715    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076   -2.9391   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -3.3951    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -2.0642    3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.3229    3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225   -0.4193    2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    0.5941   -2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    0.1725    1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442   -1.4937   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    2.0225    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    2.0105   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 60  1  0  0  0  0
  6 30  1  0  0  0  0
  6 32  1  0  0  0  0
  7 32  2  0  0  0  0
  8 35  1  0  0  0  0
  8 37  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  3  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 37  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168318724

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
14
95
178
39
76
201
150
173
32
28
232
53
55
43
35
1
149
19
189
117
74
97
219
171
96
4
106
88
67
122
138
100
29
211
164
213
89
78
72
135
199
18
170
229
188
114
118
42
180
120
162
21
10
224
104
98
113
94
157
44
63
187
161
208
37
152
23
158
241
58
227
205
215
131
231
105
181
163
41
111
194
151
134
124
101
6
7
25
15
174
125
176
147
159
246
183
9
54
133
11
206
20
73
239
46
182
66
87
145
216
172
192
75
31
91
203
190
102
220
141
210
71
60
126
156
209
59
50
195
8
3
197
40
56
191
30
202
103
169
247
79
64
175
119
130
13
237
57
2
116
65
109
34
160
24
127
148
165
242
230
153
193
235
185
184
154
243
93
84
27
132
12
115
222
16
22
85
99
146
142
36
137
33
86
248
80
129
48
128
112
61
198
244
69
245
83
90
140
167
214
168
70
228
17
186
38
82
68
108
155
204
77
110
92
139
225
107
26
49
136
52
177
123
179
45
81
240
144
62
234
196
221
226
212
207
47
236
143
166
233
217
51
238
121
200
223
218

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
11 0.34
12 0.28
14 0.2
15 0.45
16 -0.12
17 -0.29
18 0.14
2 -0.36
21 0.47
22 0.08
23 0.09
24 -0.29
25 -0.15
26 0.08
27 -0.28
28 -0.15
29 -0.15
3 -0.57
30 0.42
31 0.14
32 0.63
33 0.09
34 -0.15
35 0.16
36 -0.15
37 0.16
4 -0.57
42 0.15
5 -0.53
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.43
60 0.45
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.57
8 -0.62
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
10 1 9 10 11 12 13 14 15 16 17 rings
3 12 19 20 hydrophobe
6 2 9 16 21 22 23 rings
6 22 23 25 26 28 29 rings
6 8 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
0A08570400000005

> <PUBCHEM_MMFF94_ENERGY>
135.149

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.02

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17749673991379321842
10675989 125 16886640750396524357
10906281 52 17844537612940672797
11112241 14 18199736119914541936
11513181 2 18270687467863862334
11578080 2 17315056789257888869
12107698 1 18200595933801782581
12166972 35 17386011629205290550
12467345 10 18273212001883340946
12788726 201 18269558226334955944
13165053 68 18196649812809802199
13224815 77 17676488294337321538
133893 2 17605525878521088731
13402501 40 18113901589430180690
13583140 156 18339916125746324429
14279260 333 18194398880658703510
14341114 328 18410854331005547578
14394314 77 18413111671438659200
14400156 350 17908982111881622573
14787075 74 18334293184743112446
14790565 3 17906735804455019761
14840074 17 18131355193627209924
15209289 33 18260548943566999041
15238133 3 18340783537220507893
15840311 113 18118694206123856205
17349148 13 18259703415537056230
18393751 57 16331296638959754217
19319366 153 17968654913089109667
20511986 3 18339071601678691813
20691752 17 16443338819191284971
20764821 26 18047478008905237402
23559900 14 18263077871919725804
350125 39 18114184159739745859
35225 105 17118017549112577577
3633792 109 18261379024371947325
3737641 26 18271248227578744886
392239 28 18335135342015064626
437795 51 18334018302040113073
463206 1 18411136974007569592
469060 322 16154293678879404747
508706 21 17458338675862675403
5265222 85 17751376169007654484
9849439 229 13771539690254746287

> <PUBCHEM_SHAPE_MULTIPOLES>
715.38
12.51
3.24
2.01
9.55
0.46
0.01
0.82
-1.68
0.85
1.2
-0.69
-0.56
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1607.075

> <PUBCHEM_SHAPE_VOLUME>
375

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
