NMPC 602-Asperglaucidec (10026486)
  -OEChem-12012306243D

 61 63  0     1  0  0  0  0  0999 V2000
    3.8832   -1.1535   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -0.1870    1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.2715   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673   -1.0382    1.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -0.4485    0.2813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.5781    0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -1.6990    0.7265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3324    1.4733    0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5171   -2.7935   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    2.6956    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.2086    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -1.5042    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -3.3549   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    2.8564    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -2.7750   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -4.4532    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578    0.9586   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    2.2507    0.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782    3.6100   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -3.2934   -1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -4.9717    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    1.1854   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    2.3989    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    3.7581   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -4.3919   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    3.1525   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   -0.9479   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343    1.1192   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    1.4642    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.5885   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860    1.3319   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    1.6768    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8008    1.6107    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -2.0048    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    1.3676   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -3.6254   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -2.4204   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -0.0434   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    3.6080    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    2.6493    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.7113    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -2.4337    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    2.1498    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -1.9224   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254   -4.9122    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.6750    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    4.0845   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -2.8420   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -5.8263    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    1.9381    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    4.3444   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -4.7951   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3456    3.2690   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    0.9073   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228    1.4916    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979   -1.4824   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -0.1744   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    0.1725   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155    1.2810   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889    1.8861    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8535    1.7746    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  2  0  0  0  0
  4 27  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 16 21  2  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 26  2  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10026486

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.43
10 0.14
11 0.57
12 0.28
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 0.54
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.66
28 -0.15
29 -0.15
3 -0.57
30 0.06
31 -0.15
32 -0.15
33 -0.15
38 0.37
4 -0.57
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
7 0.3
8 0.36
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 13 15 16 20 21 25 rings
6 14 18 19 23 24 26 rings
6 22 28 29 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0098FDF600000001

> <PUBCHEM_MMFF94_ENERGY>
79.4288

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 17832144200875883317
1100329 8 18411695496045030322
12440605 4 18121509204339443490
1361 2 18339645520999381018
14117953 113 18339643318124315390
14790565 3 18411982451442260621
15297060 5 18060698412279908362
15439362 3 18411416228592462740
15483637 11 18193559097406154234
15484559 13 18339646624700663239
15664445 248 17981056219213085799
15968369 153 17699552943148214847
16090146 7 17774454814273030762
16112460 7 18340198687307536671
16628084 112 17834396714330067702
16728300 4 17246088741537962394
17492 54 18115607967479500868
20775438 99 18201426004745951542
23576562 1 18262248827889447580
249057 3 18410575068132205702
25019877 29 17630873929504702910
3178227 256 18338243661265214667
338550 245 18264766730575165492
340366 18 18408038528892501156
38695281 34 18409449193795128989
4058900 60 18340778061670013581
463206 1 18341889731880647724
5309563 4 17835520419454977675

> <PUBCHEM_SHAPE_MULTIPOLES>
645.69
12.92
6.66
1.38
7.85
6.6
-0.02
-9.44
-0.92
-0.41
-1.03
0.2
-0.29
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1365.652

> <PUBCHEM_SHAPE_VOLUME>
357.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
