63020487
  -OEChem-04252404413D

 38 38  0     1  0  0  0  0  0999 V2000
    2.7976    0.6513   -0.5894 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    3.0235   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    1.8277    1.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -1.8114    0.1962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    0.8793   -0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5646   -0.2991    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.3933   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    1.6235   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -1.3653   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    1.9309    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -2.4463    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -0.2465   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758    2.2816   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -3.5220   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -1.5290   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -0.7358    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958   -0.6555    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343    0.1102    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -0.7852    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -0.3238   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    1.2360   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725    0.9407   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    2.4109   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442   -0.9009   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -1.8474   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443   -1.9779    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -2.9228    1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    1.5408    0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    2.8093   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579    3.0133    0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -4.0388   -0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -3.0874   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183   -4.2640    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -2.3093   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    3.6891    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176   -0.4128   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    0.1050    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421   -1.6140    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 35  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63020487

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.66
12 -0.14
15 0.08
16 0.2
17 0.18
2 -0.65
3 -0.57
34 0.15
35 0.5
4 -0.57
5 0.06
7 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 10 anion
5 1 4 12 15 16 rings
6 5 6 7 8 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03C19DC700000001

> <PUBCHEM_MMFF94_ENERGY>
24.1977

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17844794907250903002
108231 29 18340771567109392698
12500047 106 18262792943836281852
12553582 1 18193294085361154383
12715332 25 18336270046731275629
13083527 12 18122055674418595935
13140716 1 18413388743878218792
14115302 16 18336552594817113244
14787075 74 18122348140828481686
15375462 189 18194423287970844459
16945 1 18195257611148419780
19784866 135 18260553359484593155
20645477 70 17758949716732462691
20681677 274 18410846643299061138
21339142 51 18410851019285315980
21452121 199 18044648948011753447
21501502 16 18260838132336953452
23402539 116 18196922276063924325
23419403 2 17973978915967488671
23557571 272 18272655614888147102
23559900 14 18268986484947391706
2748010 2 18272358811088760972
3086196 2 18408601478497795286
3250762 1 18339350989712954517
3312278 4 18411136892498103918
3421961 26 17977388562135487211
5493415 88 18339921640141317279
69090 78 17970066651943661197
81228 2 18057061115660622553
9709674 26 18269554936179036566

> <PUBCHEM_SHAPE_MULTIPOLES>
336.98
6.9
3.54
1.08
4.89
0.54
-0.16
5.07
-0.45
-4.33
-0.38
-0.09
-0.42
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.96

> <PUBCHEM_SHAPE_VOLUME>
207

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$