NMPC 1301-Neophytadiene (10446)
  -OEChem-12162306113D

 58 57  0     1  0  0  0  0  0999 V2000
   -1.7650    1.4405   -0.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3127    2.8298   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    3.4091   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419    2.2977    0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2062    2.5408   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    0.9553    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -0.4486   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172    1.4251    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6328   -0.8586    0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    1.4744   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -2.2530    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    3.6182    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    0.0419    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905   -0.8053    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -2.3508   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306   -2.6010    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -2.2163   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -3.0520   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -2.7346   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932   -2.7126    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    0.7266   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    3.5464   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443    2.7816    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    4.4000   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595    3.5954   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    1.7654    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    1.5904   -1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    3.0275   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    1.6668    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    0.9581    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -0.4590   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -1.1735    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    1.9507    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    1.2937    1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312   -0.1116    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174   -0.8430    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    0.4756   -2.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.8444   -2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    2.1194   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -2.9941    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    4.1971    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    3.4328    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7403    4.2353    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -0.4671    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.1482   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -0.2607   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696   -0.8703    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823   -3.3148   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681   -2.2782   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4151   -1.5595   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9837   -2.5709    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7109   -3.6096    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1654   -1.8988    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -4.0581   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -2.1741   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -3.7479   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085   -3.4286    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777   -1.7392    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10446

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
14 0.14
17 -0.14
18 -0.15
19 -0.3
20 -0.3
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 12 hydrophobe
1 19 hydrophobe
1 20 hydrophobe
3 11 15 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000028CE00000001

> <PUBCHEM_MMFF94_ENERGY>
24.1496

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18190748715916187052
114674 6 18262233446983845434
12107183 9 18199764570105101513
12990986 174 18266459802557001918
13103583 49 17987250953349418089
13533116 47 18269842085271249155
13911852 28 18411698820544701397
13989917 61 18048321338635735291
14168556 18 18410851063368956858
14251731 5 18409449159076226748
14251740 57 18263365944356106243
14251764 30 18410013204441649810
14363568 33 18271801354910285496
14429380 30 18335986385168468154
14863182 85 18048316935972185020
14866123 147 18195249910784007993
15510800 12 18336812139506005547
17138139 8 17822855252520853586
17492 89 18410856598795921713
17859628 70 18265898153562498601
1979834 28 18122342647249247761
20165401 70 18196657509280790555
20645477 70 17607239055145214881
20765182 114 18338232782260798695
20775530 9 18409161104178158503
21307412 95 18191577567537419429
21315759 227 18192144902668371222
23466295 7 18123477072629171272
329604 57 18335708187689167190
3421961 26 18339926016660491321
5309563 4 18412824659684062342
5486654 36 18199186196138253088
7062679 13 18335983078037985754
8217 86 18336836308025354670
9980921 52 17914874639091227879

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
14.93
5.6
1.33
6.65
1.26
0.19
-23.44
-2.93
-3.16
-0.27
1.01
0.43
2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.381

> <PUBCHEM_SHAPE_VOLUME>
261.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
