NMPC 946-Daidzin (107971)
  -OEChem-12012313083D

 50 53  0     1  0  0  0  0  0999 V2000
    3.6165    0.5475   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.6578   -0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4211   -0.5749    0.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    2.1958    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376   -2.3504    1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    3.1562   -0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -0.5806    1.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345   -0.3260   -2.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8535    0.9353    0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782   -0.1513    0.7858 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8738    1.1922    0.0854 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086   -1.2063    0.2531 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3943    1.5840    0.0833 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6759   -0.6751    0.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1499    2.8627   -0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -1.3583   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -1.1153    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.2965   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -0.8104    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -0.7483   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -0.9910   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.4198   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.1975    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484   -0.2962    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    0.0991    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    1.4226    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138   -0.9425    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951    1.7033    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0799   -0.6617    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5207    0.6612    0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -0.0476    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588    1.1196   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -1.5397   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    1.7461    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183   -0.5168    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    2.7453   -1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847    3.7174   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    0.1216    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6835    2.9698    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5015   -2.9946    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    2.3911   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -1.1781    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -1.4847   -2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168   -0.9470   -2.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -0.1592    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200    2.2460    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3862   -1.9790    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9256    2.7382    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7962   -1.4777    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9774    1.8995    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  1  0  0  0  0
  4 39  1  0  0  0  0
  5 12  1  0  0  0  0
  5 40  1  0  0  0  0
  6 15  1  0  0  0  0
  6 41  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107971

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.08
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.09
21 -0.15
22 0.47
23 -0.01
24 -0.07
25 0.03
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 10 11 12 13 14 rings
6 16 17 18 19 20 21 rings
6 25 26 27 28 29 30 rings
6 7 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001A5C300000001

> <PUBCHEM_MMFF94_ENERGY>
99.5103

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272932717888928119
10162869 55 18341039792407427127
10165383 225 17313391132722325506
10673678 19 18131356348767716468
10939801 23 18271525407530773760
11456790 92 18114178614483481536
11524674 6 14273463583054089593
11646440 116 16370730314061539325
11719270 70 17774721978482248575
11796584 16 11458430128598300673
11828532 37 15912758517824036582
11991303 11 17632572786385591783
12107698 1 18334856086861439712
12236239 1 18060134366946354350
13533116 47 17749951055582439602
13540713 4 16010696227779052567
13617811 41 16415482644825129169
13685833 64 8935000365095813643
13911987 19 16845570878027898589
14294032 229 17131284454092803337
14705955 166 17458616792201783317
14849402 71 18188214302775140484
15131766 46 18196649820708640532
15183329 4 16415764137108276817
15419008 145 18263353708221627168
15419008 47 17313379011243221548
1577012 14 18060132185218733422
16989713 51 16844715578399252135
18335252 114 18060698377424492316
19301679 30 17976251345596851690
19319366 153 17274821307706063919
20157964 124 18342742888400015330
20505436 4 18201432628171363286
20511986 3 17774709974850028672
20812841 46 18113617854994717441
21033648 29 17749951176110042240
21130935 74 18113901533343087451
21150785 3 12463566279615991139
21298829 104 18271239543171066744
21641784 216 16558483997815850625
21792934 111 17240765065360641421
22122407 14 18339372932162871744
22224240 67 17967532368168604603
22956985 138 13553126133349791088
23559900 14 15430614946893646095
23569914 2 17759471769997398469
23576562 1 16558169619590926977
24771750 20 16700037495408035809
25269216 80 15697142101938025357
2838139 119 18413101771496506181
312425 54 17676206887721288091
3383291 50 14707214314246136489
3472631 163 16773512282961994872
34797466 226 18272380737619285807
397830 11 18188222004125879115
4073 2 17895762910142708394
4144715 1 18335994068864467123
4325135 7 18343865515842120875
4340502 62 18409732829014113831
5080951 261 17241597502626256051
54039377 194 11025782190700852096
57724786 102 18114463491559781924

> <PUBCHEM_SHAPE_MULTIPOLES>
564.56
21.92
2.26
1.35
14.49
1.62
0.47
8.34
-6.25
-3.4
0.29
0.05
-0.42
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1235.977

> <PUBCHEM_SHAPE_VOLUME>
302.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
