18396
  -OEChem-06042102353D

 64 67  0     1  0  0  0  0  0999 V2000
   -4.5066    0.2721    0.6230 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4462   -2.1027   -0.7529 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6974    2.0474    0.5947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -1.3618    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932    5.0953    0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    5.0945   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003    1.6632    0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -2.8221   -0.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -4.7398   -0.6306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -4.0072    2.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -2.2784   -1.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -0.7543    0.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -0.3731    2.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839    0.5003   -0.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -1.5494   -2.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861   -0.1872    1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6312   -2.9692   -0.4387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669   -0.7118   -2.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    1.8819   -0.4276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    1.4303    1.0720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    0.7160   -2.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    0.0460    0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    0.8786    2.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    4.0810   -0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1599    3.8904   -0.7859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5587    2.7265    0.3821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7623    2.9437    0.2376 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7483   -3.9687   -0.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1527   -3.1402    1.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2665   -3.0636   -1.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0216   -2.1766    1.4360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9445    2.1520   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162   -2.1019   -0.8133 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6286    1.3402   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -1.2384    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4735   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6338   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -0.0708   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    0.7504    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    4.3811   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    3.4137   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    2.8448    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571    3.4874    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -4.6780    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799   -2.5945    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -3.6809   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -2.7299    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    2.7960   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007    1.3307   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -1.3587   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    5.1445    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875    5.6890   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -0.6187    2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -1.7917    3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    1.7440   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -5.2521   -1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930   -4.4976    2.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -1.7535   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    1.9521    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.2247    3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334    0.7498   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -1.1955   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    0.4312    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7626    1.4216    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 31  1  0  0  0  0
  4 33  1  0  0  0  0
  5 24  1  0  0  0  0
  5 51  1  0  0  0  0
  6 25  1  0  0  0  0
  6 52  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 28  1  0  0  0  0
  9 56  1  0  0  0  0
 10 29  1  0  0  0  0
 10 57  1  0  0  0  0
 11 30  1  0  0  0  0
 11 58  1  0  0  0  0
 13 35  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 18 38  2  0  0  0  0
 19 26  1  0  0  0  0
 19 34  1  0  0  0  0
 19 36  1  0  0  0  0
 20 34  1  0  0  0  0
 20 39  1  0  0  0  0
 20 59  1  0  0  0  0
 21 36  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  2  0  0  0  0
 23 39  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 32  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 29 45  1  0  0  0  0
 30 33  1  0  0  0  0
 30 46  1  0  0  0  0
 31 35  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 50  1  0  0  0  0
 34 37  2  0  0  0  0
 35 53  1  0  0  0  0
 35 54  1  0  0  0  0
 36 55  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18396

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 1.51
10 -0.68
11 -0.68
12 -0.54
13 -0.68
14 -0.77
15 -0.77
16 -0.7
17 -0.7
18 -0.57
19 0.05
2 1.51
20 -0.53
21 -0.57
22 -0.66
23 -0.85
24 0.28
25 0.28
26 0.54
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.28
32 0.28
33 0.56
34 -0.07
35 0.28
36 0.04
37 0.14
38 0.87
39 0.55
4 -0.56
5 -0.68
51 0.4
52 0.4
55 0.15
56 0.4
57 0.4
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.5
62 0.5
63 0.4
64 0.4
7 -0.55
8 -0.55
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 20 donor
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 9 acceptor
1 9 donor
3 19 21 36 cation
5 19 21 34 36 37 rings
5 3 24 25 26 27 rings
6 20 22 34 37 38 39 rings
6 4 28 29 30 31 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
000047DC00000006

> <PUBCHEM_MMFF94_ENERGY>
60.9439

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.35

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 18055058862258550167
12156800 1 17338661186033538492
12422481 6 18047165502816713946
12788726 201 18334574694296086308
13140716 1 18196661911436899201
14466204 15 18339073899480654087
14725015 67 18192984053389076443
15274700 242 18263348318147894680
16112460 7 18198642101413144769
17909252 39 18052550875861143602
20764821 26 18266481947102535885
20905425 154 18122919624312461637
463206 1 18410020918318782617
5265222 85 18264786393900544774
57091435 65 18267305339767787907
57527358 35 15840731573084202752
59755656 215 18338240345234197949

> <PUBCHEM_SHAPE_MULTIPOLES>
691.49
8.73
6.61
2.15
1.39
1.87
-0.67
-0.08
-0.31
1.44
0.44
-1.07
-1
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1440.915

> <PUBCHEM_SHAPE_VOLUME>
394.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
