558343
  -OEChem-06282409283D

 35 34  0     1  0  0  0  0  0999 V2000
    0.5082    1.1043   -1.9182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    2.5298    0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    2.3050    1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -0.8942    1.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -3.1405    0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229   -2.0761    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987   -2.5122   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    0.9864    0.1249 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557    0.2846   -0.9440 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    1.2524   -0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6621   -0.0221   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    0.5672   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.6287    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    0.3312   -0.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5220    0.9348   -0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -1.0455    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    2.0603    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -1.0045    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -2.2896   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176    1.9040   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -0.5141   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    0.2560   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.2309   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    1.5054   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    1.4050    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -0.3296    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    1.1336    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    0.8067    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5325   -0.5859    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -1.3635    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    0.2102   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    1.1627   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045    3.0663    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -1.7624    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796   -3.9403    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
558343

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.36
13 0.06
14 0.33
15 0.57
16 0.06
17 0.66
18 0.66
19 0.66
2 -0.65
28 0.37
3 -0.57
31 0.36
32 0.36
33 0.5
34 0.5
35 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
3 2 3 17 anion
3 4 6 18 anion
3 5 7 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0008850700000001

> <PUBCHEM_MMFF94_ENERGY>
21.214

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.153

> <PUBCHEM_SHAPE_FINGERPRINT>
11036077 4 18269554940515786083
11545043 162 17775570814997134990
11552529 35 18343861113052262638
12523318 42 18342726429773769842
12549972 3 16699241212502131957
12596599 1 18261669264680920866
12616971 3 17531527582019724392
12760667 363 18339923822570694927
12824470 246 18334008427846963273
13167823 11 18333453127541493464
13583140 156 17346023499013970338
13631057 29 18264492956691048770
14178342 30 18269848540000472543
1420 369 18336265755299837375
14576447 43 17968094287281966646
15099037 8 18334580191252864509
15537594 2 17605000213120943114
15842332 3 18043838517642931037
18186145 218 13479143375945325980
19141452 34 18261675848522835700
20281475 54 18334011671106480004
20645477 70 16370731473724016084
20671657 53 17750794535661340797
21054139 6 18041281067288357118
23503958 8 18411134736208217738
235170 7 12685386106216020346
23557571 272 17703522020915160621
23559900 14 18340195396930467440
23598288 3 18201165442012587901
312423 11 18265909110182118644
5104073 3 18343016675754181128
57100710 210 18272931665236461863
573450 72 18410289181744099048
5924683 9 18410851062192440017
59755656 520 18338231545558709205
633830 44 16371296523958772852
90127 26 17060613374688381688
9981440 41 16557340419612555093

> <PUBCHEM_SHAPE_MULTIPOLES>
339.96
11.12
3
1.37
9.81
1.3
-0.16
5.75
-0.69
-5.03
-0.67
0.22
-0.15
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.945

> <PUBCHEM_SHAPE_VOLUME>
201.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
