439153
  -OEChem-06042102403D

 73 77  0     1  0  0  0  0  0999 V2000
   -3.8847   -1.8741   -1.3047 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8612    0.8957   -2.2971 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.9671   -3.1773   -0.9667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    3.3825   -0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -4.0727    1.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -1.7372    2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    4.2436   -1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    2.5946    0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -2.6627   -0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.0861   -1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -0.3264   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615   -2.2996   -2.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    0.4366   -3.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -2.1075   -0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3242    1.2274   -2.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -1.4138    2.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -1.5325   -0.6515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    2.3011    1.9295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    0.0012   -2.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6278   -1.6292    0.7526 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506   -0.0918   -0.0375 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    1.3008   -1.9598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    0.4718    2.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -2.9482    1.0536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8365   -1.9133    1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3552   -3.3653   -0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7911   -2.5133    0.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7772    2.9423   -1.3989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0110    2.3705   -0.0166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7365    3.0974   -1.4274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0265    3.1086    0.8144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3368   -2.5221   -1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    1.8372   -1.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119   -1.1679   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    1.4261    1.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -0.8037   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    2.4098    3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -0.2162   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014    0.6828    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    0.7404    4.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140    1.7167    4.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    0.3280   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -0.1957    2.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   -1.0305    0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -2.5747    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.9482    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -4.4256   -0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537   -3.2650    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    2.3261   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    1.2913   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603    3.9507   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    4.0775    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438   -1.4676   -1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -2.8525   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523    1.5883   -2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390    0.9885   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -4.7311    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -1.4521    2.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    4.5846   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    2.2004   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992    1.3733    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -0.8899   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843    3.1115    3.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9987   -0.2545    4.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    1.0386    4.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.8495    5.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888   -1.3429    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6117   -2.0362   -3.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    0.0863   -3.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    1.6816   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.6166   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412   -0.0342    2.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    1.4800    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  1  0  0  0  0
  5 57  1  0  0  0  0
  6 25  1  0  0  0  0
  6 58  1  0  0  0  0
  7 28  1  0  0  0  0
  7 59  1  0  0  0  0
  8 29  1  0  0  0  0
  8 60  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 68  1  0  0  0  0
 13 69  1  0  0  0  0
 16 43  2  0  0  0  0
 17 27  1  0  0  0  0
 17 34  1  0  0  0  0
 17 36  1  0  0  0  0
 18 31  1  0  0  0  0
 18 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 36  2  0  0  0  0
 19 38  1  0  0  0  0
 20 34  2  0  0  0  0
 20 44  1  0  0  0  0
 21 42  1  0  0  0  0
 21 44  2  0  0  0  0
 22 42  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 23 43  1  0  0  0  0
 23 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 32  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 30 33  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
 37 41  2  0  0  0  0
 37 63  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
 41 66  1  0  0  0  0
 44 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439153

> <PUBCHEM_CONFORMER_RMSD>
1.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
104
177
49
2
164
142
45
119
98
10
91
173
66
102
7
163
133
4
176
51
147
171
118
5
162
186
150
82
11
44
170
134
136
46
13
95
18
108
65
157
55
96
16
74
179
14
130
103
9
184
30
58
39
111
117
73
80
12
53
85
88
3
36
154
126
23
145
54
149
107
8
113
97
93
181
69
84
135
128
129
175
174
68
124
165
52
123
166
38
141
116
109
77
159
63
47
152
94
34
185
17
15
188
60
131
138
187
28
48
57
148
120
172
139
151
76
121
6
101
137
169
75
35
161
105
144
99
143
21
183
42
79
114
37
87
70
81
56
90
178
100
32
61
127
41
180
168
92
110
71
26
112
33
167
182
86
25
67
153
122
158
115
59
140
89
146
29
125
155
83
19
156
27
40
72
132
106
62
64
20
43
22
78
160
50
24
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
59
1 1.51
10 -0.55
11 -0.54
12 -0.77
13 -0.77
14 -0.7
15 -0.7
16 -0.57
17 0.05
18 -0.57
19 -0.57
2 1.51
20 -0.57
21 -0.62
22 -0.9
23 -0.8
24 0.28
25 0.28
26 0.28
27 0.54
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.65
32 0.28
33 0.28
34 0.11
35 -0.05
36 0.04
37 -0.05
38 0.23
39 -0.12
4 -0.56
40 0.28
41 -0.29
42 0.41
43 0.62
44 0.47
5 -0.68
57 0.4
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.15
62 0.15
63 0.15
66 0.15
67 0.15
68 0.5
69 0.5
7 -0.68
70 0.4
71 0.4
72 0.37
73 0.37
8 -0.68
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 18 cation
1 22 cation
1 22 donor
1 23 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
3 17 19 36 cation
3 17 20 34 cation
3 20 21 44 cation
5 17 19 34 36 38 rings
5 3 24 25 26 27 rings
5 4 28 29 30 31 rings
6 18 35 37 39 40 41 rings
6 20 21 34 38 42 44 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0006B37100000001

> <PUBCHEM_MMFF94_ENERGY>
64.3292

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.696

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 17756382120219562160
13383668 90 15697183819055078142
13615921 28 17560802186272588861
14932702 115 18125979612364708388
20764821 26 18335698385861745540
21795232 40 18267031720123082160
27425 322 13394745880782881018
35225 105 15981998910185373081
469060 322 18409454660913417726
50150288 127 16485852376649949499
66674814 147 18338237188248475947

> <PUBCHEM_SHAPE_MULTIPOLES>
796.16
9.95
4.92
4.25
10.4
0.11
2.35
-3.31
-5.28
-1.26
0.21
-4.24
2.3
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1678.52

> <PUBCHEM_SHAPE_VOLUME>
450.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
