63304919
  -OEChem-05062418303D

 36 37  0     0  0  0  0  0  0999 V2000
   -1.0122   -1.1947   -1.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.5294    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -1.3841   -0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    2.0200    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -0.6164    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -0.2783    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.6473   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -0.3242   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -0.8173   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    0.9918   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    1.0038    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098   -1.2699    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990    1.2945   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    1.2360    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    2.1280   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2315   -0.9792    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    0.3029   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    0.1715    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -1.1078    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230    0.1493    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -1.5505    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527   -0.0132   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -1.6802   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -0.2404    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579   -2.2746    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814    2.2894   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494    2.2484    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    3.0913   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435    2.0691    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    2.1490   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9922   -1.7513    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6052    0.5291   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.3379    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -1.9722    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730    2.9419   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298    1.8377    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4 11  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63304919

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.14
11 0.1
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 0.16
2 -0.73
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.62
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
4 -0.9
5 0.2
6 -0.14
7 0.44
8 0.17
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 3 8 10 14 18 19 rings
6 6 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03C5F4D700000001

> <PUBCHEM_MMFF94_ENERGY>
55.4544

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341321289228233112
10354089 29 18411418432331873094
10688039 33 18040433270202736980
11128504 68 14548736226897673944
12107183 9 17613430043683975786
12166972 35 17918278649564294520
12507557 5 18410856564024739617
12596602 18 17821726169610402640
12670546 56 18259701177141904394
12730499 353 11095884891222940260
128620 24 15913332377083826421
13533116 47 17895470323927392859
13583140 156 18339084885970405547
13675066 3 18412826897873485970
13914758 101 16950832645040086599
14251764 18 18259979393208842264
14251764 38 18411424994404448985
14341114 176 18334581247825037432
15188451 53 17241329212950867035
15196674 1 18409731763592776757
17802600 8 18410575084695110705
18222031 100 15357980091844465031
19489759 90 17894911828413641427
20157964 124 18343864385875566071
21033648 29 17845638279550272008
21315764 268 18335413578059393772
22950370 63 8070025575478349207
23175994 123 12468360159082689367
23227448 37 18129662036004354071
23402539 116 18408881854516675359
23559900 14 18335139795220806603
314173 85 15430035456968283918
351380 180 18408323289271123977
3545911 37 17989210360880464910
4214541 1 18335140886337561523
4325135 7 17775563165576024119
5104073 3 18410298003480182441
542803 24 17385446530976644542
7495541 125 17775002452794395651
9971528 1 17531250564986945654
9981440 41 18187652362861434683

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
14.21
1.77
0.89
0.91
0.69
-0.09
0.39
2.26
0.17
-0.08
0.11
-0.17
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.446

> <PUBCHEM_SHAPE_VOLUME>
206.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$