57392836
  -OEChem-04192406343D

 57 60  0     0  0  0  0  0  0999 V2000
    0.7081   -4.0527    0.2193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755    1.1584    0.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    0.7591    2.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944    4.2038   -0.2801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    3.8122    0.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -1.4979    1.9035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -2.0822    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -1.1985   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -1.9898    2.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659   -1.1262    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -3.1105    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -0.2071   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -2.2268   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463   -3.1829   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    1.0912   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104   -0.5496   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.1435    1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023    2.0470   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016    0.1999    1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    0.4063   -1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    1.7046   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.6700    0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    1.3921    2.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723    0.8447    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.3476    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673    1.7146    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -5.0678   -0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    3.4007    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4601    0.9724   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    1.3940   -1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7004    0.3649   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1970    1.2080   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1889    0.1790   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4371    0.6003   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -2.9761    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.3412    2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -0.3555    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   -2.3049   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -3.9480   -1.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005   -2.1951    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    1.3927    0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -1.5549   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6901    0.1378   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    2.4164   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -1.5943    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.0807    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500   -1.0518    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2752    2.6443    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430   -5.7302   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647   -5.6831   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -4.6498   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    1.8903   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2899    0.0347    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143    1.5408   -3.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1546   -0.2938   -2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2770    5.1140    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8180    0.4564   -3.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4 28  1  0  0  0  0
  4 56  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 28  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57392836

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.36
10 -0.15
11 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.54
18 0.09
19 0.09
2 -0.17
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 0.28
28 0.63
29 0.08
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.37
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
52 0.15
53 0.15
54 0.15
55 0.15
56 0.5
57 0.15
6 -0.73
7 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 28 anion
6 12 15 16 18 20 21 rings
6 19 22 23 24 25 26 rings
6 29 30 31 32 33 34 rings
6 7 8 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
036BBEC400000001

> <PUBCHEM_MMFF94_ENERGY>
124.7352

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.882

> <PUBCHEM_SHAPE_FINGERPRINT>
10677351 27 17774709970919156063
10883706 89 9150907104736229127
11211813 15 18338799047644440948
117089 54 9870934362854352264
11828042 140 17676475181570845445
13150687 139 18342750602662647014
13165053 182 17905037406523482021
1361 2 18342183279973439504
13673619 4 12679461967382453283
13782708 43 12607397789460230293
13878862 14 18333449829497142828
14040221 304 17985234543619274305
14767858 380 18131632257873051995
15082195 135 18342455919928089826
15350500 185 18338509850638695104
15669420 48 18113339739521455363
15684393 108 18272928294589403143
16120349 189 18115875268752781548
16989378 47 16702009907762704065
20737093 193 14614276109649681544
20775438 99 17560794468532940662
21033648 29 15864076463905131634
21585482 310 12319739180376682969
21599406 157 18267293245857268879
21968339 14 18262799541270279314
22121540 332 17749660805997768076
23522609 53 17488203516929546025
25269216 80 14045473254027593784
2748736 6 14707214280229145999
3103668 31 18053102006513862143
3680242 22 10809639090752492443
3862424 121 17059764659328365375
44249763 50 17530966904283552067
44575985 47 13408730561124205677
513202 73 9799696987310564215
5372103 7 18187079594016915668
6058803 2 17483689896584642243
6371009 1 18270974462310833168
6677587 24 18117814677882663527
6695519 79 16952280646025108001
6697151 62 17828207597283374722
999808 66 12175620659738118517

> <PUBCHEM_SHAPE_MULTIPOLES>
665.38
22.5
4.64
2.56
23.84
2.53
-0.32
-18.98
-17.71
-9.61
-0.39
4.13
-0.33
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1463.251

> <PUBCHEM_SHAPE_VOLUME>
357.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$