91443
  -OEChem-05082400513D

 55 57  0     1  0  0  0  0  0999 V2000
   -5.0661   -1.1129    2.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    1.9583    1.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    0.6119   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868    0.6987   -2.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184   -4.4031   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -3.2971    1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    1.0429    0.7202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982    0.7346   -1.9034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.9781    0.6864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9999   -1.5729   -1.4202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8364   -2.4909    0.7493 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843    0.7897   -0.2457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6080   -3.7635   -1.0722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    2.1186   -0.1819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1708    2.0986   -1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.9677   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.1524    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5368   -0.3371   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429    1.8550    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -1.2845    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -2.6025   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    0.5596   -0.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0486   -0.7319    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.7121   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319    1.8757    1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    1.6102    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    1.5897   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    1.7534    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -2.0319   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    1.4830    0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814    0.6187   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195   -3.2758    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    3.0767    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    2.5414   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7293    2.6971   -2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    2.7969   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    1.0288   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    1.0949    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6827    0.5788   -2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.1004    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433   -1.6879   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    1.4083    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438   -0.8012    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851   -0.6664    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    1.6988   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    1.9856    2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.3495   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    1.5121   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    1.7673    2.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701   -1.9996   -0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593   -2.1391   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8309   -3.8272   -2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491   -4.5942   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    0.6665   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258   -5.2129    0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 54  1  0  0  0  0
  4 31  2  0  0  0  0
  5 32  1  0  0  0  0
  5 55  1  0  0  0  0
  6 32  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 39  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 40  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 41  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  1  0  0  0  0
 12 30  1  0  0  0  0
 12 47  1  0  0  0  0
 13 21  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 22 42  1  0  0  0  0
 23 29  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 32  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91443

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 -0.55
11 -0.66
12 -0.73
13 -0.85
14 0.37
15 0.37
16 0.37
17 0.11
18 0.2
19 0.1
2 -0.57
20 0.77
21 0.55
22 0.36
24 -0.15
25 -0.15
26 0.09
27 -0.15
28 -0.15
29 0.06
3 -0.65
30 0.54
31 0.66
32 0.66
38 0.4
39 0.4
4 -0.57
40 0.4
41 0.4
45 0.15
46 0.15
47 0.37
48 0.15
49 0.15
5 -0.65
52 0.4
53 0.4
54 0.5
55 0.5
6 -0.57
7 -0.87
8 -0.87
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
1 9 cation
1 9 donor
3 3 4 31 anion
3 5 6 32 anion
6 10 11 17 18 20 21 rings
6 19 24 25 26 27 28 rings
6 7 8 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
27

> <PUBCHEM_CONFORMER_ID>
0001653300000001

> <PUBCHEM_MMFF94_ENERGY>
93.9506

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.892

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 13407062696442585592
10883706 17 18335417976622843810
117089 54 17827929739323027579
12106331 60 17346326968207214392
12422481 6 14907913647341677049
12661589 4 18341606040969662714
12895837 130 11241962686570111267
13553643 44 18269575951201509679
1361 4 18410291385494929582
13782708 43 18343299271142647760
13947947 140 17986678267539197039
14211702 104 18342178817502197782
14951699 99 10375578339571306738
15183329 4 17988926686353069246
15352257 5 18409449171950559646
15467298 65 18337955563022640066
15684393 108 18113903805374985855
19841028 212 17344892235310427311
19958102 18 18113337526452534347
20567600 247 18410856555730048312
21599406 157 17676488332622684454
2303208 19 18273214226745653993
2838139 119 11891336494905368260
328310 630 12757149052580982853
3663271 9 12463561881448544540
4173938 188 18343014494649435498
439807 62 18410855447644232119
484985 159 18201723964587599049
50009960 94 18266440033144915834
504579 68 16950556714465650709
5104073 3 12319730379935608057
5719381 36 18343575261409685591
636783 183 17107896536465226298
8863177 126 18201719608340871241
999808 66 17703798036909304189

> <PUBCHEM_SHAPE_MULTIPOLES>
588.46
23.33
4.26
2.03
4.53
5.4
0.2
19.58
6.68
0.83
-0.63
0.7
-0.49
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1248.784

> <PUBCHEM_SHAPE_VOLUME>
322.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$