55782799
  -OEChem-04242409233D

 62 65  0     1  0  0  0  0  0999 V2000
   -2.8242   -3.4052   -0.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484    0.4073   -2.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582   -3.2626    0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281    0.6074   -0.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.1513    0.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817   -1.1274    0.7419 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    1.8692    1.7277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -0.3363   -0.0430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4106   -1.5286    0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327    0.3486    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -2.4866    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    0.3512    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7721    0.9763   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    0.9008   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -2.8133    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018    0.9815    1.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9765    1.6068   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678    1.8713   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4413    1.6093    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.3371    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767   -2.9904    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -3.9427   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -4.1199   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.8287   -1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    2.8262    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -4.5961   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -2.4941    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -0.4806    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.7411   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874    3.7385    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094    3.6960   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1378    0.9677    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505    1.3052   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    2.6551   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    3.1716    1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765    3.6124    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.7310   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139   -2.1202    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184   -1.2065    1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    1.0184    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.1098    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4197    0.9831   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.3354    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0620    0.9877    2.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5519    2.0963   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3784    2.1012    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -1.4749    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -4.3714   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -4.6408   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -5.4753   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.0891   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    2.9172    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691   -1.0097    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -0.5783    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -0.5322    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    2.7082   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    4.4878    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    4.4103   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.5503   -1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309    2.9606   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    3.8782    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1851    4.6701   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3 27  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 40  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 55  1  0  0  0  0
  7 32  1  0  0  0  0
  7 35  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 19  2  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 29  1  0  0  0  0
 24 51  1  0  0  0  0
 25 30  2  0  0  0  0
 25 52  1  0  0  0  0
 26 50  1  0  0  0  0
 28 32  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 34 36  2  0  0  0  0
 34 60  1  0  0  0  0
 35 36  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55782799

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.57
10 -0.14
11 0.57
12 -0.15
13 -0.15
14 0.54
15 0.12
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.54
28 0.44
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 0.17
33 -0.15
34 -0.15
35 0.16
36 -0.15
4 -0.73
40 0.37
41 0.15
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
52 0.15
55 0.37
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
7 -0.62
8 0.44
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
6 10 12 13 16 17 19 rings
6 15 20 21 22 23 26 rings
6 18 24 25 29 30 31 rings
6 7 32 33 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12

> <PUBCHEM_CONFORMER_ID>
03532D8F00000001

> <PUBCHEM_MMFF94_ENERGY>
100.4289

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.824

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18266735977238133810
10462385 53 18191000448328873573
10653451 467 17899969435926167589
10864689 126 18340492270224920324
10908659 184 18263910086652825480
11513181 2 18200595912317105398
12422481 6 17967814985078627245
12677640 9 18053659463102923511
13165053 371 18051136887772693377
13383668 251 18260556607081080097
13383668 362 18042988613315100683
13560911 43 18118400649361996706
1361 2 18409730664328867808
14004853 49 17825119352910040076
14020679 6 17531250620737176899
14114211 80 18270969054298296746
14117953 113 18411981335040712822
14394314 77 18337675320580184581
14725015 67 17897442787678938986
14840074 17 18187082896772646544
15064986 96 18186527609964086793
15297060 5 18271527597968551488
15420108 30 18341331209690479166
15840311 113 17556591946513823705
1979834 28 18408327657263296580
20764821 26 18194377083324317742
21585483 110 18409163316402917981
23516275 137 18042992980843686384
3388396 114 16324557779278706908
392239 28 18337099108257577658
394071 54 18339647746019170217
4435113 14 17749683968403026136
5265222 85 17682987713427226484
6004065 56 18338231562880749647
6176135 31 18339630205647027288

> <PUBCHEM_SHAPE_MULTIPOLES>
703.33
16.09
6.61
1.52
14.5
4.27
-0.07
-11.22
6.8
-7.76
-1.27
0.31
-0.63
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1519.504

> <PUBCHEM_SHAPE_VOLUME>
381.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$