60698831
  -OEChem-04262409433D

 34 36  0     0  0  0  0  0  0999 V2000
   -2.2799   -0.3237    1.4934 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    0.0648   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    0.6416    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    2.4258    0.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    1.0435   -0.6881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -0.3468   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -1.7046   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    0.8765    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034    0.6098    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -0.1508    0.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206    0.6152   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    0.6085   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.2060    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -2.1070   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.1518    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243   -2.7410   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732   -0.6566    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837    0.8830   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2085   -0.3769    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1172    0.3827   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    1.2018    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    1.9277   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    0.7126    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    1.6654   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -3.1610   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3764   -1.5090    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521   -1.2504    2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238    1.4754   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -3.7554   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5574   -2.6097   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -2.6696    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1750   -0.7589    0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111    0.5900   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    1.3213    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 21  1  0  0  0  0
  3 34  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60698831

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.04
11 0.23
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.63
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.65
32 0.15
33 0.15
34 0.5
4 -0.57
5 -0.57
6 0.08
7 -0.14
8 0.46
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 21 anion
5 1 5 9 10 11 rings
6 10 11 17 18 19 20 rings
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039E30CF00000001

> <PUBCHEM_MMFF94_ENERGY>
59.6821

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18260541269494760568
10090160 65 18413386540459307860
10447042 23 18341890766587581239
10835480 77 18335976476932039717
10912923 1 17561084679130116627
11287383 113 18259985976676496497
12236239 1 17203612570977460521
12516196 113 18412826889347056225
12596602 18 17561369474280252891
12616971 3 17846206731404083606
12916748 109 14692571009728570858
13073987 5 18338522941714278921
13402501 40 18260266352015011361
13533116 47 17917712357704570098
13631057 29 17702089469381809199
14341114 328 17561366166902155703
14386348 63 18187089438318775979
14528608 73 18201719556922498540
146900 427 17988924483039893864
14840074 17 17846779615859804429
14848160 23 18113337496635643947
15183329 4 12468355743434133955
15375358 24 18187368709713558691
15961568 22 17023193759779614852
16079462 125 18040986337446550293
17844677 252 18341619157161558845
19377110 9 17846781775879909027
19489759 90 16877942737584557873
200 152 18201155469245660457
204376 136 18343023319794423750
20645477 70 18339361855558045086
21033650 10 15793146844021132765
21065198 48 17845942818490565433
21623969 137 18411425016089807875
22079108 93 18131347548864900280
22224240 67 18341326777905955298
23035841 295 15339122333777961733
23402539 116 17168141252360855853
23557571 272 17458625566877387149
23559900 14 17749399109255926790
239999 70 18271249322584551878
3004659 81 16081379543961310422
335352 9 18342177770468895494
33824 294 18409730625774602918
3545911 37 18409169922146606076
42630746 31 18342740706920275182
4325135 7 18273212006183609077
4340502 62 18411981377663409550
474229 33 18413108381155437502
5104073 3 18263084318812934513
5283173 99 17896033261439043173
542803 24 16774079561841393761
5486654 2 18272375308231971268

> <PUBCHEM_SHAPE_MULTIPOLES>
413.43
15.65
1.92
1.04
4.47
0.77
0.15
-3.49
0.98
-2.9
-0.24
1.18
0.05
1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.143

> <PUBCHEM_SHAPE_VOLUME>
228.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$