1517824
  -OEChem-04262417503D

 58 61  0     0  0  0  0  0  0999 V2000
    4.7773    3.2469    2.3260 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1627    3.1365   -1.4456 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -4.1769   -0.8483 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -3.4498    1.1825 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -2.7836   -0.0269 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8310    1.2859   -1.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6665   -0.5880   -1.6522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9777   -1.5277    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    1.4779    0.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    1.9618    0.8276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978   -1.1931    0.9054 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3145    1.6102    0.3194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    1.0961    1.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    2.1118   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    1.9761    1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799    1.6931   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.2461   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    0.1597    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.1067    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    2.0938   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    2.1920    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780    0.7706   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    1.8594   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    0.5453   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0820   -2.0888    1.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340   -1.3806    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8721   -0.6169   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    0.3766   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924   -1.5870    3.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2768   -0.9710   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884   -0.6851    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    0.2595   -1.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -1.8998   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -0.9552   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -2.0347   -1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -3.0543   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    1.2063    2.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    0.0447    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    3.2021   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    1.8237   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    3.0147    2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    1.6375    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    0.6173   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    2.1978   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -0.4815    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481    2.5324   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -3.0852    1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -2.2734    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587   -2.2453    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    2.1464    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -0.6033    3.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -1.5003    3.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935   -2.2804    3.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -0.6038    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909    1.0955   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7281   -1.0600   -3.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111   -2.9726   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6060   -0.8093   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 20  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 36  1  0  0  0  0
  6 24  2  0  0  0  0
  7 30  1  0  0  0  0
  7 58  1  0  0  0  0
  8 30  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 12 50  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  1  0  0  0  0
 32 55  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  2  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1517824

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.38
10 -0.66
11 -0.57
12 -0.55
13 0.37
14 0.37
15 0.3
16 0.3
17 0.1
18 -0.15
19 0.1
2 -0.19
20 0.19
21 0.5
22 0.09
23 -0.15
24 0.47
25 0.37
26 -0.05
27 0.03
28 0.12
3 -0.34
30 0.71
31 -0.15
32 -0.15
33 -0.14
34 -0.15
35 -0.15
36 1.16
4 -0.34
45 0.15
46 0.15
49 0.15
5 -0.34
50 0.37
54 0.15
55 0.15
56 0.15
57 0.15
58 0.5
6 -0.57
7 -0.65
8 -0.57
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 11 cation
1 12 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
3 7 8 30 anion
6 11 19 22 24 26 27 rings
6 17 18 19 20 22 23 rings
6 28 31 32 33 34 35 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
0017290000000001

> <PUBCHEM_MMFF94_ENERGY>
130.8528

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.984

> <PUBCHEM_SHAPE_FINGERPRINT>
10951579 204 18041555833025622717
117089 54 17557440786322904350
12128747 34 18410010996728213749
13533116 47 17989486350545758785
13617811 41 17749107803072540013
13782708 43 18273493464270912949
14415361 349 18196638804771706591
14910302 57 18040990700774549028
15001296 14 18201428237949707310
15082195 135 17894926139440020100
15183329 4 16443063911171980469
15328684 2 15985118409352134835
15352257 5 18411418432010191479
15361156 5 18041570255546062655
15510800 12 18341612569399151550
17134984 74 18408604760406820862
17909252 39 18411700942300912936
208703 8 17060348396538357122
21703447 108 18131625678321388880
23559900 14 18261114088365175637
23569943 247 18341333284919500843
25269216 80 16516547632052837291
3004659 81 17458624566092367973
3383291 50 17968937626023392251
34797466 226 18188769573474885060
404807 78 18042137590841038866
46194498 28 18333730247854753668
59755656 215 18187081767032295160
6086070 43 17632577120086870249
86090 222 18411704318256016474
9831232 110 18408038520302489117

> <PUBCHEM_SHAPE_MULTIPOLES>
678.09
19.61
3.92
2.13
17.89
1.75
1.01
8.32
-5.92
-6.46
0.72
-0.14
-0.11
4.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1466.803

> <PUBCHEM_SHAPE_VOLUME>
376.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$