644106
  -OEChem-06042102423D

 64 67  0     1  0  0  0  0  0999 V2000
    3.2586    2.9352   -0.8783 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.9635    0.1865   -1.8858 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2144    2.6246   -0.7299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.9735    1.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536    2.0522    2.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    4.5001    1.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    3.3835   -0.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -1.1512   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -5.0108    1.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -3.2261    2.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -3.7369   -1.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    1.3251   -0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    0.8316    2.7688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    3.3766    0.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -0.0648   -2.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    3.4360   -2.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    0.5466   -2.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -3.5512   -1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894    0.5838   -0.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692    0.1404   -0.2029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -1.4362   -1.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -2.0793   -0.8375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9873   -0.4920   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    2.1208    1.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2495    3.4849    1.4895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2661    1.9703    0.0056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4814    3.4862    0.1715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2030   -3.6326    0.7410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8690   -2.8550    2.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5018   -3.1186    0.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9452   -1.3408    1.7780 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9343    2.9435    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -1.5963   -0.0252 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5081   -0.1737   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.5483    3.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.2281   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -1.3990   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1197   -2.4443   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7111   -0.8695   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    1.3483    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    3.6630    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    2.4706   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    4.4821   -0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -3.5884    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -3.1485    2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387   -3.4170    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -1.0173    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    3.3364    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    1.8504    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087   -1.2934   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712    2.2712    3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    5.3576    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -0.7883    3.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -0.7446    3.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    0.1073   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965   -5.0821    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681   -2.9340    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -3.3872   -1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    1.0490    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    1.3176    3.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    2.9902    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    0.5667   -3.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7653   -1.1365   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1909    0.4401    0.2885 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>
644106

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <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>
0009D40A00000002

> <PUBCHEM_MMFF94_ENERGY>
61.4829

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.346

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 18410009914649961134
12788726 201 18341060618661595111
13726171 33 17631744759719626024
150020 26 16985468218228568959
15664445 248 18055909037913001617
17809404 112 17609463087572753816
17909252 39 17702404969173685404
19026451 147 18408880750361894522
19319366 153 18264208186973405702
20764821 26 18191034588902193586
20775530 9 18199169720569507979
21421861 104 18336256925084239277
23559900 14 18060707212367263239
238 59 16588310457947218450
2818148 4 18267874877905557824
35225 105 17029978974677240774
437795 51 18043543913478418083
463206 1 18194676192851157465
5080951 261 15804096692188586402
86090 222 17541940231907817979

> <PUBCHEM_SHAPE_MULTIPOLES>
691.49
10.39
6.42
2.58
12.83
0.3
-0.82
-4.97
3.89
-3.78
-1.36
-2.2
-0.1
-3.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1439.976

> <PUBCHEM_SHAPE_VOLUME>
394.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
