445675
  -OEChem-06042102423D

 66 68  0     1  0  0  0  0  0999 V2000
   -3.5504    1.0680   -1.0356 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5007    2.5186   -2.5689 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.4515    1.1331    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -1.8145    0.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    0.1728   -0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.8129    2.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    3.5035    1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -3.6403    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    2.0003    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.9857   -1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -3.7112   -1.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    1.5433   -2.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320    0.0023   -1.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441    2.1915   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   -1.1898    1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    2.0103   -3.9676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220    1.1379    4.0631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    3.9836   -2.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -4.0503   -2.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.5062   -0.1403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    0.6631    2.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926   -2.6126   -0.3863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901   -0.6364    1.9203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6112   -1.5644    1.3565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7687    3.0827    0.1508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2257   -2.9002    0.9264 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6322    1.8721   -0.1342 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3638    2.5131    0.0084 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8350    0.7557    0.5180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4526   -2.6864    0.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8698   -0.5171    0.9504 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8441    2.5435   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810   -3.9947   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977   -1.4125    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -0.8361   -1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    1.4394    3.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -1.9840   -1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    2.7341    3.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350   -2.9849   -1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -1.0792    2.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -1.0972    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864    3.9360   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -3.4807    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    1.7279   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    3.0015    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    0.6550    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1597   -2.2453   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6717    0.0541    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    3.5802   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    1.9778   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -4.4526    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   -4.7043   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281    1.0416    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -2.2264    3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329    4.2503    1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -3.1622   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938    1.1583    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -0.1207   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514   -4.5555   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -3.2787   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -2.2079   -2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    2.5498    3.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    3.2098    4.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    3.4033    2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610    0.3358   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    1.0581   -4.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  2  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  1  0  0  0  0
  6 24  1  0  0  0  0
  6 54  1  0  0  0  0
  7 25  1  0  0  0  0
  7 55  1  0  0  0  0
  8 26  1  0  0  0  0
  8 56  1  0  0  0  0
  9 27  1  0  0  0  0
  9 57  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 59  1  0  0  0  0
 13 65  1  0  0  0  0
 15 34  2  0  0  0  0
 16 66  1  0  0  0  0
 17 36  2  0  0  0  0
 19 39  2  0  0  0  0
 20 29  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 53  1  0  0  0  0
 22 34  1  0  0  0  0
 22 39  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 42  1  0  0  0  0
 26 30  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 28 32  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 33  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 35 37  2  0  0  0  0
 35 58  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445675

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 1.51
10 -0.55
11 -0.68
12 -0.54
13 -0.77
14 -0.7
15 -0.57
16 -0.77
17 -0.57
18 -0.7
19 -0.57
2 1.51
20 -0.47
21 -0.73
22 -0.49
23 0.3
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.58
3 -0.56
30 0.28
31 0.56
32 0.28
33 0.28
34 0.69
35 -0.04
36 0.57
37 -0.14
38 0.06
39 0.62
4 -0.56
5 -0.55
53 0.37
54 0.4
55 0.4
56 0.4
57 0.4
58 0.15
59 0.4
6 -0.68
60 0.37
61 0.15
65 0.5
66 0.5
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
24
1 11 acceptor
1 11 donor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 19 acceptor
1 21 donor
1 22 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 3 25 27 28 29 rings
6 20 22 34 35 37 39 rings
6 4 23 24 26 30 31 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>
0006CCEB00000001

> <PUBCHEM_MMFF94_ENERGY>
51.9884

> <PUBCHEM_FEATURE_SELFOVERLAP>
121.878

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 16910331274415417161
11285246 1 17045990716047785694
12156800 1 17031565406420439963
14251757 17 18191291698423983940
15210252 30 14437525698078550589
15219462 58 17632577162825059352
17974551 9 17344645729287208898
20764821 26 18186803590817321676
21987440 362 16307908420287456508
3380486 145 18260559947648472568
3493558 16 18343587360806564927
46939830 39 14089303454964773125
57527452 28 17403187387424775180

> <PUBCHEM_SHAPE_MULTIPOLES>
695.58
8.15
5.69
3.5
2.96
2.36
-0.93
2.99
1.1
0.3
1.98
-2.63
-3.07
1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1416.354

> <PUBCHEM_SHAPE_VOLUME>
403.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
