NMPC 1069-garcinal (10621546)
  -OEChem-12162303053D

 68 69  0     1  0  0  0  0  0999 V2000
   -1.6413    2.3581   -0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -0.7720    1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -5.1438    0.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.7645   -1.6189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2627    0.6902   -2.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.2253   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -0.4032   -1.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    2.9087   -2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944    0.2046   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903    1.5244   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    2.2839    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928    2.0745    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7866   -0.5648   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    1.7396    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    1.3045    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799   -0.0161    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    2.1049    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137    3.4915    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807    1.5278    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203    0.3547    1.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    3.1787    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -0.7948    1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905   -1.3668   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -2.5285   -0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -2.0591   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258   -0.8623   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -3.2280   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -3.5171    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -2.7232    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -4.7563   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    0.2498   -3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    1.1554   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.4109   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2851    0.8158   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -1.0125   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -1.0617   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    3.8053   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    2.6065   -3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    3.2332   -3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    2.6531    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    3.1567   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -1.5964   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    0.9703    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.7238    2.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147    3.7654    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    4.1752    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    3.6444    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.1977    2.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    2.3105    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    0.0054    1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    0.6899    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    3.0353   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    3.1674   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888    4.1651    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362   -1.6602    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -1.2050    1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -3.1726    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -3.1546   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -1.4144    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217   -1.4610   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    0.2055   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -1.4250   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -0.9969   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -3.8899   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -2.6154    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -3.2325    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -1.7124    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -5.3238   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 55  1  0  0  0  0
  3 30  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 13 42  1  0  0  0  0
 14 17  2  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 28  2  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10621546

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.08
11 0.14
12 -0.14
13 -0.15
14 -0.29
15 -0.15
16 0.08
17 -0.28
18 0.14
19 0.14
2 -0.53
20 0.14
21 0.14
22 -0.29
23 -0.28
24 0.14
25 0.14
26 0.14
27 -0.29
28 -0.12
29 0.14
3 -0.57
30 0.5
4 0.28
42 0.15
43 0.15
44 0.15
55 0.45
56 0.15
64 0.15
68 0.06
7 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 21 hydrophobe
1 26 hydrophobe
1 29 hydrophobe
1 3 acceptor
4 17 19 20 22 hydrophobe
4 23 24 25 27 hydrophobe
6 1 4 5 7 9 10 rings
6 9 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
00A2126A00000019

> <PUBCHEM_MMFF94_ENERGY>
60.1834

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 18123755253228868022
10928967 22 18041266704447980938
11513181 2 17844535602885481766
11552529 35 18050842522770536424
12156800 1 17830199122188639814
12633257 1 18338783590252055314
12788726 201 16966911103730701468
12925494 130 17981327790159632521
13402501 40 18338238167981242522
13561361 72 18336827593099303018
14279260 333 17416409758717653246
14904385 31 18268144430649388136
15968369 153 17771617129718037230
16067690 210 15769773520311587314
17974551 9 17774152551654438688
1813 80 17603872199468224973
20764821 26 18190741023835429814
3633792 109 18269254834662321493
373842 8 17975981178693907907
392239 28 18411976966357755459
57527585 103 17315634268622091915
6287921 2 18411986836303105103

> <PUBCHEM_SHAPE_MULTIPOLES>
599.78
10.24
5.75
1.96
3.36
6.41
0.78
-3.17
-5.43
-0.88
-0.35
-0.34
-1.13
1.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1223.706

> <PUBCHEM_SHAPE_VOLUME>
347.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
