8629
  -OEChem-06042102333D

 60 62  0     1  0  0  0  0  0999 V2000
   -1.7751    2.3103   -1.8367 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7677    3.4182    0.6960 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.1165    0.5022    1.6438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -0.1488    0.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    2.6812    0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    0.8665   -1.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    1.1104   -1.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    3.2222    1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -3.0936   -1.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663   -1.9687    1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -1.1710   -2.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    2.7422   -0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.5159    3.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663   -2.2227   -0.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    1.5868   -3.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    4.9990    0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    3.4434   -2.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    2.8931    1.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -5.0122   -0.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -1.3646    0.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867   -3.6101   -0.5325 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    2.2326    0.0264 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0921    0.9012   -0.6919 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6811    1.8622    1.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5407   -0.0631    0.3927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6887   -1.7633   -0.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7985   -1.7613    0.6566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2928   -1.3250   -1.3080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2950   -0.4374    1.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8690   -0.0234   -0.6257 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1670    1.9064    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -0.4717    2.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522   -2.3798   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -1.6255    0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -2.8032    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -3.9168   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779    3.0172   -0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    0.6917   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    2.4964    2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -0.1542    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4600   -1.1331   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   -2.6098    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5799   -2.1193   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    0.3866    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    0.1240   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759    1.6260    2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    1.2060    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456    0.4680    3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2393   -0.6460    3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4988    3.5196    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    1.5819   -2.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -0.8270    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -3.6747   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -1.2093    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.8817   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -4.3543   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -2.9695    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -1.5159    4.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    2.1426   -3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482    5.3965   -0.2062 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 15  1  0  0  0  0
  1 17  2  0  0  0  0
  2  8  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 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 22  1  0  0  0  0
  5 50  1  0  0  0  0
  6 23  1  0  0  0  0
  6 51  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 26  1  0  0  0  0
  9 53  1  0  0  0  0
 10 27  1  0  0  0  0
 10 54  1  0  0  0  0
 11 28  1  0  0  0  0
 11 55  1  0  0  0  0
 13 32  1  0  0  0  0
 13 58  1  0  0  0  0
 14 33  2  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 19 36  2  0  0  0  0
 20 25  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 33  1  0  0  0  0
 21 36  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 31  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 29 32  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 31 46  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
 34 35  2  0  0  0  0
 34 52  1  0  0  0  0
 35 36  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8629

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.51
10 -0.68
11 -0.68
12 -0.54
13 -0.68
14 -0.57
15 -0.77
16 -0.77
17 -0.7
18 -0.7
19 -0.57
2 1.51
20 -0.47
21 -0.49
22 0.28
23 0.28
24 0.28
25 0.58
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 0.56
31 0.28
32 0.28
33 0.69
34 -0.04
35 -0.14
36 0.62
4 -0.56
5 -0.68
50 0.4
51 0.4
52 0.15
53 0.4
54 0.4
55 0.4
56 0.37
57 0.15
58 0.4
59 0.5
6 -0.68
60 0.5
7 -0.55
8 -0.55
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
24
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 19 acceptor
1 21 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
5 3 22 23 24 25 rings
6 20 21 33 34 35 36 rings
6 4 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000021B500000001

> <PUBCHEM_MMFF94_ENERGY>
51.8159

> <PUBCHEM_FEATURE_SELFOVERLAP>
121.879

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17344323606560577048
12156800 1 17115565732682284951
12596599 1 17704079537518252298
1361 2 18049997002803416731
14279260 333 17398121456890304714
17809404 112 18055323917437812946
19930381 70 18340762762326261331
20764821 26 18411410687946779970
20775438 99 17548360009703035039
20775530 9 18408321064504535802
238 59 18120344770080842430
25265897 201 17335292140772768643
2818148 4 18200607916333257562
35225 105 17617125524008746635
3737641 26 18341622541848670812
469060 322 18267011950361770625
6287921 2 18410581703429930110
66674814 147 17188372485054924071
70251023 43 18340481175638663811

> <PUBCHEM_SHAPE_MULTIPOLES>
638.82
8.35
6.1
2.45
1.07
0.16
-0.1
-4.12
-0.13
1.36
-0.45
-2.4
0.73
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1303.913

> <PUBCHEM_SHAPE_VOLUME>
370.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
