NMPC 434-5-(7a-Isopropenyl-4,5-dimethyloctahydroinden-4-yl)-3-methylpent-2-en-1-ol (5375221)
  -OEChem-11112300433D

 53 54  0     1  0  0  0  0  0999 V2000
    6.7325   -0.3863    1.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -0.5994   -0.1470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5267   -0.6683    0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3507    0.8311   -0.0459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1453    1.8527   -0.9286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7403   -1.3203   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    0.3868   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371   -2.0912   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626    1.7923   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -2.3605   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    0.7639   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -0.5446    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.2779    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    3.3079   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -0.2297    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -0.0761    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -0.8369    2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.2976   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633   -0.6592   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126   -0.0460    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190   -0.0965    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139   -1.2587    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    1.5824   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2403   -1.8040   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -0.6319   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    0.3939   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    0.1330   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -2.2060   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -2.8381    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    2.4675   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    2.1651    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -2.2667   -2.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531   -3.3790   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    1.7466   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.5117   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.5111    2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    2.1395    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    1.6128    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    3.6946    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    3.4218   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382    3.9535   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    0.0441    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -1.2493    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.9818    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1063   -0.6777    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147   -0.1888    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.7224    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -1.2531    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -1.1836   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    0.2351   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814   -1.3479   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1740    1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    0.1183   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5375221

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
15
63
9
91
55
132
92
56
77
141
127
98
142
135
90
117
27
133
96
80
87
14
105
58
17
60
65
140
114
81
12
38
45
122
112
131
50
76
116
61
33
104
136
16
52
59
54
34
125
107
121
35
69
139
31
32
110
99
13
23
137
108
134
118
8
49
120
39
43
84
74
71
123
57
94
103
1
79
128
97
11
130
109
24
41
30
115
119
29
48
89
10
64
124
129
2
53
75
102
82
4
100
126
85
88
106
42
86
22
138
36
21
111
44
66
26
67
3
93
6
28
73
95
40
18
25
113
101
47
83
68
19
72
62
37
7
78
5
51
20
46
70

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
12 -0.28
15 0.14
16 0.14
17 -0.3
18 -0.28
19 0.14
20 -0.14
21 0.5
3 0.14
47 0.15
48 0.15
52 0.15
53 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 19 hydrophobe
5 2 3 6 8 10 rings
6 2 3 4 5 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005204F50000000F

> <PUBCHEM_MMFF94_ENERGY>
78.9194

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18410290307542280898
11132069 177 18202007629058646774
11315181 36 18334286566435983556
11370993 144 17203337680475875566
11552529 35 16916492791922813646
11578080 2 18057870536803224921
12035758 1 18337690633002972521
12403814 3 18410576192854455069
12553582 1 18335995249917235094
12633257 1 17917713526283392792
12714826 92 18409457968096537332
12788726 201 18042108878367421897
13140716 1 18270402831199650002
13288520 33 16153428354553721498
13583140 156 18187077335005990344
14142880 1 17775570814875796155
14251740 79 16081091501947800280
15788980 27 18187080659706296710
16945 1 18408885127334307533
17349148 13 16877941633983632880
17980427 23 15410622501428087401
1813 80 18337404832287157148
18927931 339 18334013874498627318
19930381 70 15506067948865288317
200 152 17240202140659779272
20600515 1 17703522072354469832
21339142 126 18410007732489576604
21623110 236 17915734478283814384
21637258 2 16951132897218520995
22182313 1 18124894373060586583
2306618 200 18201716245434063665
23402539 116 17603580812360329836
23419403 2 16695305983589029133
23557571 272 18341329999216323484
23559900 14 18130220446852661078
23598288 3 18259708908167381565
5104073 3 17916576670237037274
6992083 37 18200604712525070479
90316 7 18411985766724392901

> <PUBCHEM_SHAPE_MULTIPOLES>
426.3
9.61
2.29
1.8
20.05
1.18
0.61
-2.45
3.51
-2.03
-1.21
-1.2
-0.46
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.096

> <PUBCHEM_SHAPE_VOLUME>
247.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
