NMPC 696-Butein (5281222)
  -OEChem-12012308323D

 32 33  0     0  0  0  0  0  0999 V2000
    2.7955   -0.1798    2.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -1.0693   -0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2232    1.4932   -0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0477    1.6549   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -2.4230    0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -0.4873   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.3090    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972   -0.0119    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -1.2032    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082   -0.9932    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -0.3185   -1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -1.0206   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.0586    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -0.3925    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -0.3645   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    0.6575    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    0.3514   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.8393   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8519    1.0032   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    1.7147    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -2.0746    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -0.6964   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -2.0872   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    1.6493    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    0.6763   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.0356    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7656    0.4897   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    2.7796    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -0.6856    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664   -0.4581   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5554    1.7613    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9024    2.5937    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 17  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 20  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281222

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.08
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.53
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.57
6 0.09
7 0.03
8 0.08
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
6 6 8 11 16 17 18 rings
6 7 12 13 15 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
183

> <PUBCHEM_CONFORMER_ID>
005095C600000001

> <PUBCHEM_MMFF94_ENERGY>
61.4616

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16950004738258847196
10366900 7 18412823616492183067
10498660 4 18343302535270372136
10670039 82 18337681819440255636
10688039 33 14996277015998652958
10912923 1 17822004311808458003
11089746 13 18040717008674074508
11128504 68 14189570857963955434
12236239 1 18040431096568788050
12390115 104 17917160386441691553
12596602 18 17458346342605964361
12633257 1 15357982312859170684
12730499 353 17346319327792723654
13533116 47 15792007814578705337
13631057 29 17605279678253861491
13675066 3 13118004396466427555
14251718 22 18202004347671802189
14341114 176 13984664759095125534
14341114 328 17458341957423021912
14528608 73 18342455950071533669
15142526 21 17314797515014889288
15188451 53 12035740855119714505
15348495 7 13262690261010105805
15885798 251 9007060162294254558
15961568 22 18334861610442895820
17844677 252 15698002942211549985
17857418 61 10015579493726974701
19141452 34 11386369257315670521
19784866 140 15985110695131636074
200 152 14189582931312450002
20369508 70 10879983649663201598
20645477 70 16200163075339815262
212847 35 18412542094423676178
21637258 2 12391525140025107380
22061861 79 16343428331931264100
221357 26 16630528414456322480
22224240 67 14707488148802951056
22289505 5 17418093200622897032
22950370 63 11095885968784977450
23557571 272 17988929989525492637
23559900 14 17841425930541056919
26918003 58 13190336881026948854
2767999 5 18040152937280521437
300161 21 18040714749637139317
3060560 45 16200432473110880956
3472631 163 18336270149636677820
34797466 226 17846505875770904237
4325135 7 18412544336422946143
46194498 28 16845297167920062040
474 4 17749395883497798878
4990 188 17489592251159122406
5104073 3 18336831871329770547
5281201 14 16558754494476259288
53794403 172 18195808702734852552
542803 24 18040715865954141703
5924683 9 14274036475635248281
59755656 520 18260264174836396678
67856867 119 18336823070245708026
7808743 9 18337953493142795186
8863177 126 11887082489319301245
960060 61 13614516372495276866
9841814 1 10375580474318369414

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
14.89
1.62
1.17
5.02
0.09
0.23
-6.01
-2.57
0.91
0.02
-1.79
-0.03
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.1

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
