333293
  -OEChem-06042102403D

 40 39  0     1  0  0  0  0  0999 V2000
    0.6351    1.2188   -0.8132 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    1.2237    0.7993 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3308    0.8631   -0.9703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247    0.8635    0.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -2.0484   -0.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -2.0500    0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -3.6065   -0.7716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380   -3.6063    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    2.9450    0.9886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609    2.9466   -0.9827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -0.3922    0.8476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261   -0.3909   -0.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.9071    0.6655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8786    1.9072   -0.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8515    2.4795   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468    2.4777    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    0.7554    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    0.7559   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -1.5999    0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -1.5982   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.5257   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5227   -2.5257    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.6034    1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    1.6039   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    2.8086   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374    3.3550    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423    2.8086    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    3.3541   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    2.6054    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    3.7551    1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943    2.6083   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    3.7564   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -0.4056    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -0.4043   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -2.1175    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -1.3397   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5765   -2.1147   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541   -1.3374    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851   -2.6679   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -2.6706    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 33  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
333293

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.23
10 -0.99
11 -0.73
12 -0.73
13 0.33
14 0.33
15 0.23
16 0.23
17 0.57
18 0.57
19 0.36
2 -0.23
20 0.36
21 0.66
22 0.66
29 0.36
3 -0.57
30 0.36
31 0.36
32 0.36
33 0.37
34 0.37
39 0.5
4 -0.57
40 0.5
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 cation
1 9 donor
3 5 7 21 anion
3 6 8 22 anion
4 1 2 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000515ED00000001

> <PUBCHEM_MMFF94_ENERGY>
17.5243

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.241

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339081596019720589
11315621 136 18408895044545760542
11552529 35 17988361593590534577
13255334 9 18410293609881618542
13533116 47 18342172246223347061
13551218 46 18411705379165497283
13583140 156 18130211761501023213
14251757 17 18408882923525792843
14251764 38 18410851062087490603
17492 89 18411417319213098743
21315759 227 18262507221005163503
21673915 165 18337105777956647032
221490 88 18412263939261421890
23559900 14 18270391686118336568
3246872 21 17621873614286465278
325973 47 18340771429439071358
445580 102 18121505918774175659
5309563 4 17760372484583665187
633830 44 16732989686682657924
6433294 58 18340766039428512442
9709674 26 18411135822798117535

> <PUBCHEM_SHAPE_MULTIPOLES>
405.31
11.39
4.69
1.03
0
2.67
0
4.36
0.01
0
0
0
-0.13
1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.714

> <PUBCHEM_SHAPE_VOLUME>
251.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
