NMPC 1297-Neodiosmin (69964214)
  -OEChem-12162305503D

 75 79  0     1  0  0  0  0  0999 V2000
    3.7837   -0.7262   -0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -2.3500    1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    0.3424    0.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -3.5429   -0.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -0.1197    1.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369   -5.2982   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -0.2963   -1.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626    1.6791   -3.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829    3.4968   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -3.9799    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    0.5300    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    4.3079    1.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    4.5678    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6748   -1.3125   -1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930   -1.8924    1.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -1.7204    0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2793   -3.0815   -0.4150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4128   -4.1195    0.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1767   -0.5880   -0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9004   -0.1765   -1.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7423   -1.3223    0.5426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0012   -3.5777    0.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5570    1.2641   -1.9670 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7858    2.2126   -0.7895 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0608    1.6890    0.4582 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1528   -4.5499    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786    2.5227    1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    0.7295    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578    0.2201    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686    2.1042    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.0891    0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060    2.9756    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    2.4616    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    3.3546    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242    1.3698    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    2.7046    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1706    0.6646   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7042   -0.2929    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    0.9557   -1.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8813   -0.9594    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9910    0.2890   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5248   -0.6685   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2689   -0.9561   -2.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203   -1.7522    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -2.9971   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -4.3987    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208   -1.5255    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -0.8445   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.1516   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845   -3.3917   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122    1.3284   -2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605    2.3218   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9748    1.7239    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -4.7174    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -5.5098    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0726    3.5652    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.1146    2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504    2.4954    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921   -3.6670    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120   -5.0638   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946   -1.2341   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    1.0562   -3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    3.4173   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509   -4.6126    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -0.8412    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    2.4956    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479    3.3402    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    4.8124    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -0.5202    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    1.6955   -2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4350    0.5654   -2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8160   -1.9611    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1727   -1.5641   -2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6148   -1.2016   -3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5877    0.0918   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 59  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 60  1  0  0  0  0
  7 20  1  0  0  0  0
  7 61  1  0  0  0  0
  8 23  1  0  0  0  0
  8 62  1  0  0  0  0
  9 24  1  0  0  0  0
  9 63  1  0  0  0  0
 10 26  1  0  0  0  0
 10 64  1  0  0  0  0
 11 31  1  0  0  0  0
 11 35  1  0  0  0  0
 12 32  1  0  0  0  0
 12 68  1  0  0  0  0
 13 34  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 15 72  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 65  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 67  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 69  1  0  0  0  0
 39 41  2  0  0  0  0
 39 70  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
 43 73  1  0  0  0  0
 43 74  1  0  0  0  0
 43 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69964214

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.56
10 -0.68
11 -0.16
12 -0.53
13 -0.57
14 -0.36
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.56
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.28
25 0.28
26 0.28
28 0.08
29 -0.15
3 -0.56
30 -0.15
31 0.08
32 0.08
33 0.09
34 0.47
35 0.05
36 -0.14
37 0.03
38 -0.15
39 -0.15
4 -0.68
40 0.08
41 -0.15
42 0.08
43 0.28
5 -0.36
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.4
64 0.4
65 0.15
66 0.15
67 0.15
68 0.45
69 0.15
7 -0.68
70 0.15
71 0.15
72 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 12 donor
1 13 acceptor
1 14 acceptor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 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
6 11 31 33 34 35 36 rings
6 2 16 17 18 21 22 rings
6 28 29 30 31 32 33 rings
6 3 19 20 23 24 25 rings
6 37 38 39 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
15

> <PUBCHEM_CONFORMER_ID>
042B91B600000001

> <PUBCHEM_MMFF94_ENERGY>
150.5215

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.119

> <PUBCHEM_SHAPE_FINGERPRINT>
10985338 15 16629659852132025786
11204353 107 18266740371301634875
11443803 9 18260543451406218832
11966995 16 18263901330153941175
12107183 9 9223219737420032781
12120059 20 18268700792291853763
12124843 1 18263071155566672359
1361 2 18408328791657460740
13617811 41 18337102453647464665
13692114 37 18411693306044687394
13782708 43 17132106949152373697
14068700 686 18187644657225784205
14415361 349 17915726777866226615
14767858 380 18410296899663206044
15082195 135 18262799562602703784
15320295 44 18196657285023476430
15351339 4 18336539418184581603
15361156 5 18410572848225191221
15705408 1 17758699749757006566
19319366 153 18409720751275914374
21033648 29 12901554584978775660
21362857 166 18200876171775789110
22149856 69 18272657796900014611
23522609 53 17987541242031978913
23559900 14 17836638626822153832
24771750 20 17828211218083041333
24893989 43 17344330397279061575
3103668 31 17904210565321938306
3117164 225 9367050160537656777
3504750 166 16461069170292776522
437795 51 18411416254356342095
5372103 7 16950567722097513996
5912855 24 18127416657515501433
6058803 2 17834962970721426632
86090 222 18272077348923314456

> <PUBCHEM_SHAPE_MULTIPOLES>
796.88
22.05
6.1
1.88
30.8
4.05
-1.12
0.73
-16.43
-4.79
2.26
-0.39
-0.39
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1728.211

> <PUBCHEM_SHAPE_VOLUME>
429.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
