342538
  -OEChem-09162621353D

 48 48  0     1  0  0  0  0  0999 V2000
    0.0878   -1.4508    1.8240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -3.7804    0.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -3.2051   -1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -2.0920   -1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.7975   -0.0308 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -0.6500    0.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558    2.9479    1.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5110    3.3214   -0.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    3.4740   -1.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -2.6280   -0.7067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.7853   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -1.4687    0.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8484    0.6460    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.0018    0.1846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1157    1.2800   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    1.4315    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -0.8428    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212    2.7279    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    2.3019    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535   -2.8849   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -1.6516   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    2.6422   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -2.1763    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    3.6387    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -1.3911   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153   -0.7691   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -1.5073    1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9205    0.6411    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    1.2720   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    0.0151   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    0.6774   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    1.2473   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    1.8923    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881    1.4132    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.3046   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -0.4144    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    2.7664    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    3.3296   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    2.9215    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    2.3316   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3345    2.7862   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441    4.2608   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -3.0015    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -1.3893    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    4.2367    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -4.6932    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -2.9921   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -3.4103   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  1  0  0  0  0
  2 46  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 39  1  0  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 23  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 20  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
342538

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.99
12 0.36
14 0.36
16 0.18
17 0.57
18 0.27
19 -0.33
2 -0.65
20 0.66
21 0.57
22 0.08
23 0.33
24 0.04
3 -0.57
35 0.37
36 0.37
39 0.27
4 -0.57
40 0.15
41 0.36
42 0.36
45 0.15
46 0.5
47 0.36
48 0.36
5 -0.73
6 -0.73
7 0.03
8 -0.99
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
3 2 3 20 anion
3 7 9 24 cation
5 7 9 19 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
00053A0A00000001

> <PUBCHEM_MMFF94_ENERGY>
24.5653

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.107

> <PUBCHEM_SHAPE_FINGERPRINT>
10937287 8 18409726253988493113
12107183 9 18261655013895069744
13004483 165 18121492454637395058
13590594 115 18120663435222119704
13944108 23 17541377939174434501
14117953 113 18199188378704300350
14251764 75 18411426094760355729
14466204 15 17977944584132177481
15163728 17 17607827280785897524
15475509 8 17983585099898678710
20286276 3 18337397148433097283
21033650 10 17973745845462835172
21304303 172 17842845413163855568
22393880 68 18127143076603732404
23366157 5 18188205528705184266
23558518 356 18116150154848980315
23559900 14 18272084998592299418
3178227 256 18192161395421799009
633830 44 18261103072232509913

> <PUBCHEM_SHAPE_MULTIPOLES>
440.55
11.57
5.65
1.06
11.21
1.49
-0.03
8.08
1.98
-1.49
0.81
-0.49
-0.14
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.321

> <PUBCHEM_SHAPE_VOLUME>
258.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$