53244711
  -OEChem-04252405403D

 52 56  0     1  0  0  0  0  0999 V2000
    4.3307    1.5522    0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -1.6945   -0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486    0.0451    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    3.9963   -0.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.0724    0.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    0.3205   -0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -2.2602    1.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -1.6921   -0.6784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -3.0082    0.5970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617   -0.9242    0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783   -0.3097   -0.4735 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0593    0.1523    0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2798    0.5515   -0.1389 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6298    1.8766    0.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4299    2.8038   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -1.1654    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    0.7918   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381   -0.9020   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -1.8754   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -2.6605   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -2.2132   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -0.9247   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -3.1284    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400    0.3669    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    1.2117   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    0.3828   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7883    0.8466    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    2.6038   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622    2.2310    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2162    3.0980    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -0.0839   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -0.3742    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102    0.6127   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1776    2.4019    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    2.3564   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    3.0576   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0843   -1.8797   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    0.6474    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    1.7438   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    4.5719   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.6235   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406   -2.8136    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -0.8444   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6520   -3.0037   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -2.0806   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3458   -4.0476    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469   -1.7499    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    0.7113   -1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3694    0.1725    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    3.2908   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6910    2.6365    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690    4.1708    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4 15  1  0  0  0  0
  4 40  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  2  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53244711

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.56
10 0.03
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 0.11
17 0.04
18 0.23
19 0.41
2 -0.68
20 0.37
21 0.18
22 -0.33
23 0.47
24 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
37 0.4
38 0.4
39 0.15
4 -0.68
40 0.4
43 0.4
46 0.15
47 0.27
48 0.15
49 0.15
5 0.05
50 0.15
51 0.15
52 0.15
6 -0.57
7 -0.57
8 -0.87
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 8 cation
1 8 donor
3 5 6 17 cation
3 5 7 16 cation
3 7 9 23 cation
5 1 11 12 13 14 rings
5 10 22 24 25 26 rings
5 5 6 16 17 18 rings
6 24 25 27 28 29 30 rings
6 7 9 16 18 19 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
032C732700000001

> <PUBCHEM_MMFF94_ENERGY>
66.255

> <PUBCHEM_FEATURE_SELFOVERLAP>
97.137

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 18410009941210750666
10906281 52 18188499089793628278
10917259 69 18127698132613231896
11135926 11 18335692798256940655
11456790 92 18334007277713490208
11475781 23 17704075101413258036
11963148 33 9870933254731859760
12013929 29 18340211890185672180
12633257 1 16298682641720013107
12788726 201 17345755158353408177
13167372 99 18410852192275358020
13782708 43 11891322162868474740
13885169 86 18335424599050710493
14202776 33 17844802792768875679
14251764 75 18411985745803463577
14394314 77 18269840831511187793
14765038 42 18412550899075302573
14790565 3 18335136548536676244
14849402 71 18188496907333765148
15183329 4 18411129260315215726
15357212 105 17098077176358322228
15475509 8 18335994095051067750
15604295 49 17914045659048179528
16110190 28 18410014338693188261
16112460 7 18334861666045348636
16992727 255 18272934920721932816
20621476 66 18343304756174210559
20691028 202 18343299241653104241
21424621 283 18410293635630537922
21756936 100 18272083907966076799
21781055 127 18409729565909023080
21796203 349 17099162118698090123
23569914 152 17700720388621566924
23569914 2 16768960244171877945
24771293 8 18338226181118227900
2838139 119 18130780204706306412
38570 142 18410865330195675359
397830 11 13045945750309186310
437795 96 17823122433709870429
4516262 110 18335129874453202951
5104073 3 17895464951408459306
5223283 242 17914075122085304862
5385378 56 18261393295631088458
57724786 102 18269553828599687343
6328613 192 18412823598937604637
636775 72 18052812839482514896
7808743 9 18343861113690741463

> <PUBCHEM_SHAPE_MULTIPOLES>
564.02
20.67
3.99
1.16
4
0.9
-0.06
17.37
-3.17
0.16
-0.13
0.83
-0.09
-2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1241.886

> <PUBCHEM_SHAPE_VOLUME>
300.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$