NMPC 1334-Nuciferol (10932923)
  -OEChem-12162306433D

 38 38  0     1  0  0  0  0  0999 V2000
   -5.1068   -1.0231   -1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    2.0869   -0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8007    1.7541   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    0.8635   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.8678    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    2.9962   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    0.6698    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -0.0234   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    0.5020    0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -0.4540    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -1.1474   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -1.3626   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950   -0.6069    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -0.8855    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -1.6725   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268   -2.5647    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    2.6642    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    2.6946   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    1.2678   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.0274    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    1.4130    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    2.5283   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    3.9308   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337    3.2559   -1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.3695    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    0.1257   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    1.2560    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695   -0.6119    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -1.8496   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -0.0827    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274   -1.8158    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -2.5953    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745   -1.8912   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.4143   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655   -2.3619    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.3992    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -2.8684   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996   -0.1809   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 38  1  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 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10932923

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
10
55
57
17
48
42
60
27
50
47
14
52
44
41
36
59
18
37
51
9
56
19
53
15
39
7
25
21
13
38
12
35
11
5
8
2
40
58
22
49
16
43
33
30
20
23
29
45
28
34
31
6
3
46
32
26
4
54

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 -0.14
13 -0.28
14 0.42
15 0.14
16 0.14
2 0.14
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
38 0.4
4 -0.14
5 0.14
7 -0.15
8 -0.15
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 6 hydrophobe
4 2 3 5 9 hydrophobe
6 4 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00A6D2BB00000001

> <PUBCHEM_MMFF94_ENERGY>
31.6616

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 17703494593559476501
116883 192 18334571330978315893
12346177 29 18269556053239778897
12363563 72 18334020462324182283
12400797 245 18272368659480107598
12553582 1 18263383445920367979
12633257 1 15985096431614006147
12670545 2 18261381261570100531
13083527 12 18337100259219603520
13764800 53 10735865192958900149
14251764 38 9941878087225816107
14350558 41 18272939353185996321
15848700 24 18408882923546651050
17539 30 17971749961238487540
17834072 14 18340476807825150781
18186145 218 17167864205643373841
192875 21 18413671322798395207
20291156 8 18409170974023483002
20361792 2 18114195098372699576
20621476 91 18265315232881459770
20645477 70 18188492509692461161
20671657 53 18334861614800626789
20871998 22 18409167697142978944
20871999 31 17968101863129575140
21452121 199 18334297531234490596
21501925 9 18343020012395279833
22646028 28 18411986853588488939
23402655 69 12468644919276656706
23598291 2 18335718121426621041
251288 83 17561081423254658306
276578 36 10952053338165485280
3286 77 17774717584962098938
4463277 69 18343299258273264957
5161694 15 17458057205665832451
5207 123 18410570652826528957
568465 68 17130416892479529186
6442390 28 10303518559300735469
7364860 26 18267309909571137224
76465 3 18265330617032151466
7808743 9 9943218442975075106
81539 233 17825959400962574516
8988823 20 17203316862911842833

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.54
2.73
1.19
8.07
1.02
0.05
-7.16
0.01
-1.67
0.77
-0.16
0.2
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.471

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
