NMPC 1513-taraxasterol acetate (13889352)
  -OEChem-12162311143D

 86 90  0     1  0  0  0  0  0999 V2000
   -6.3224   -0.3272    0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -2.2701    1.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762    1.1354   -0.3033 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7105    0.9407    0.4546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5458   -0.2114   -0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4921   -0.2739   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0770   -0.1555   -0.6537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7509    1.0288    0.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9482   -0.4532    0.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5549    2.2780    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -1.3857   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773    0.8705    0.2248 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6364   -1.5511   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    2.2232    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    2.3576   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    1.1144    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152    2.0517    0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -1.4766   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    1.5492   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    0.6851    1.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -1.7105   -0.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2298   -0.0453   -2.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -0.2711    0.4636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3029   -1.4411   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    0.7349    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    1.2315   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008   -0.6473    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -1.5002   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557    1.5727   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    2.1593    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -2.9571    0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9781   -2.0200   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9217   -1.5033    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1251   -1.7327   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.4367    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -0.0580   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    0.8046    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -0.6227    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    3.2484    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    2.1589    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -1.2710   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782   -2.3296   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -1.9026    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1352   -2.3515   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199    3.0488    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    2.5627   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4770    3.1714    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0686    2.6569   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    2.9872    0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    1.9267    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -1.7068    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -2.3190   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    2.5018   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822    0.8091   -2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077    1.7205   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -0.1619    2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    0.4756    2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817    1.5624    2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -1.9212   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.9858   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018   -0.5154   -2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236   -0.5515   -2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -0.4193    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -1.4238   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -2.4064    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    0.9765    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    1.4867    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5980    2.1758   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    0.4797   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    1.3617   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608   -1.1633    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8852   -0.5266    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    2.4887   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7365    0.8162   -2.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291    1.7926   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    3.1839    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9296    2.1172    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    1.9782    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -3.2260    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963   -3.8288    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   -2.8086    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5420   -2.6265   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491   -1.8513   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8220   -1.7940   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8457   -0.9243   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5987   -2.6776    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 33  1  0  0  0  0
  2 33  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
 10 15  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 23  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 24  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 32  2  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13889352

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
2 -0.57
21 0.14
23 0.28
27 0.14
28 -0.28
32 -0.3
33 0.66
34 0.06
82 0.15
83 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
3 16 29 30 hydrophobe
6 3 4 5 6 11 13 rings
6 3 5 7 8 10 15 rings
6 4 6 9 12 14 17 rings
6 7 8 16 18 23 24 rings
6 9 12 21 25 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00D3EF4800000001

> <PUBCHEM_MMFF94_ENERGY>
163.3279

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339637953362172008
11135609 12 18261111932586738651
11578080 2 13985816016694553876
11963148 33 18261385667716826202
12107698 1 18412544327759314155
12166972 35 18334016120413524101
12236239 1 18113338617379846372
12422481 6 18060137605161661756
12633257 1 16559027225047293513
12788726 201 17418101992706068344
13617811 41 16081084878966324031
13673619 4 18334576840977822628
13685833 64 18409730672723590883
13782708 43 18408886213433739922
13811026 1 18408599258247623147
13911987 19 14129062508315715705
14028597 1 16630255731409970739
14251764 18 18060138764792190803
14341114 176 18343019986899710976
14556957 393 13840261451417643815
14849402 71 18058730337426094016
14955137 171 18336830883012778357
15064986 96 17417257515903701087
15183329 4 18410291372398790768
15352257 5 18334858324734618851
15510800 12 17532103859626561331
17349148 13 12252185130494962924
17492 89 18194681454656321026
1813 80 17531246153760529940
18335252 98 18413109481294546496
18608769 82 18335700567863536418
20105231 36 18060144215776246342
21033648 29 17560790031768479449
21033650 10 16588299424814967621
21130935 74 18201158754658687570
21267235 1 18412830178727340214
21279426 13 18340483366145292388
21424621 283 12607415385935850295
21781051 124 18338812186055083150
21792934 111 18342172272467911145
22149856 69 18343032072600267489
22223350 30 17416669444228057755
23522609 53 18122658060794520881
23559900 14 18341039766358249616
23569943 247 17826227398606315146
23576562 1 12468938549480671051
3004659 81 18409449151377666798
3178227 256 18201721768661883522
335352 9 18342454794614925348
3383291 50 18409447011883541707
350125 39 18412261701858020612
3633792 109 18267571430646716821
4073 2 18260551164371436458
4093350 32 16343703262443471064
439807 62 18335422370226142131
4516262 110 18048031071312402429
465052 167 18272936016302187044
504579 68 12251898170718505906
5104073 3 18343299232387488625
5385378 56 14476972159393565444
54039377 194 18272376335199024174
6081469 158 18334289886540447919
6086070 43 16701152232784747801
9896288 288 18058174917114260073
9996256 80 18341894099761836159

> <PUBCHEM_SHAPE_MULTIPOLES>
687.97
19.31
2.81
1.36
8.6
0.17
-0.24
10.84
2.71
-0.09
0.3
0.04
-0.18
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1443.615

> <PUBCHEM_SHAPE_VOLUME>
384.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
