NMPC 1512-Taraxastero (115250)
  -OEChem-12162311143D

 81 85  0     1  0  0  0  0  0999 V2000
   -6.9189   -1.1321    0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    0.8662   -0.3601 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9441    0.9252    0.3563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1998   -0.5251   -0.0350 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8278   -0.2889   -0.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7405   -0.6848   -0.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5099    0.5317    0.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3103   -0.2383    0.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4483    2.0053    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.6897   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    1.1207    0.0092 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6843    2.2575    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087   -1.6241    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    1.8736   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834    0.4516    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    2.3048    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -1.9884    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680    1.0792   -1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    0.8779    1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -1.4818    0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9465   -0.8167   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148   -0.9102    0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3906    1.2273    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8124   -2.1151    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    1.2837   -1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801   -0.0811    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   -1.1367   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988    0.6495   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746    1.5810    1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006   -2.6041    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395   -1.7182   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223   -0.5970    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.2187   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    0.4855    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -0.2566    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    2.9796   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    2.0446    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080   -1.7223   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293   -2.6500   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    3.1050    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7005    2.4477   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -1.8303    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -2.4451   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483    2.7126    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    2.0088   -1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    3.2546    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    2.3384    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -2.0351    1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721   -2.8734   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604    2.0571   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    0.3222   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194    1.0777   -2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    0.0120    2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    0.8396    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    1.7743    2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -1.8732   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    0.1398   -2.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -1.2781   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -1.4562   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935   -0.8925    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827    1.6104    1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993    1.9785    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1775   -2.2905   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1021   -3.0194    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    2.2565   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.5247   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    1.2378   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -0.4620    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428    0.1265    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249   -0.1978   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    0.7699   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3099    1.5490   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099    1.5890    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394    2.5708    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531    1.4479    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -2.9600    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -3.4724    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -2.2721    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326   -1.9580    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461   -2.4731   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -1.4532   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 79  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 35  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 22  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 24  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  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 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 24  1  0  0  0  0
 22 60  1  0  0  0  0
 23 26  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 31  2  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  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 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115250

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
20 0.14
22 0.28
26 0.14
27 -0.28
31 -0.3
79 0.4
80 0.15
81 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
3 15 28 29 hydrophobe
6 2 3 4 5 10 13 rings
6 2 4 6 7 9 14 rings
6 3 5 8 11 12 16 rings
6 6 7 15 17 22 24 rings
6 8 11 20 23 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
0001C23200000001

> <PUBCHEM_MMFF94_ENERGY>
153.748

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.648

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 13552626027310085422
12107183 9 17978793411255900505
12166972 35 17603591841414606908
12236239 1 17846497028196238024
12422481 6 18343868796738153935
12516196 113 18343300366506748112
12633257 1 17132114684371967503
12788726 201 17632028489422415048
13224815 77 18261103101727640136
13402501 40 18410293609713144883
13533116 47 18272369798010710624
13782708 43 18408886243435350342
14341114 176 18411983567701085080
14790565 3 18412548721051889473
14856354 85 18187656833706130903
14955137 171 17917994958241839064
15131766 46 14403175211956239154
15142383 8 18335415725495250612
15183329 4 18410009922801500168
15196674 1 18411418435851386907
15238133 3 16988568965946877769
15361156 5 18187938303828295870
15788980 27 18040434390776990508
15799311 1 18188788226290413682
15927050 60 17693939996401889348
16110190 28 18343022207286994255
17349148 13 17167583795475596148
17844677 252 18409454691073433209
17857418 61 18410007728162915296
1813 80 17312820489374591309
18608769 82 18409166628281359810
20028762 73 18272931635082955502
21033648 29 17677032603895243373
21130935 74 18202284701662581202
21267235 1 18412831257597678718
21279426 13 18410854339189222541
21682296 61 18059020471346666150
23522609 53 18120687735936356444
23559900 14 18410848888886585217
24771293 8 18057869429413487840
3004659 81 18335422353262472634
335352 9 18412826867333857669
338550 245 18335703879536087550
350125 39 18409730647222740908
3633792 109 18337378354689691573
3680242 22 18339649944715462698
4073 2 18115311197174696762
4093350 32 16773519954190563456
4340502 62 18342735256617423536
46194498 28 17676205780373905020
463206 1 18339076094715649710
465052 167 18343588442932491388
5104073 3 18341609308743163776
59755656 215 18335417933329882926
6086070 43 17131251525079847017
6669772 16 12541852675724161950
9996256 80 18341894130027242711

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
15.86
2.56
1.32
1.79
0.2
-0.31
4.03
1.43
-0.77
0.25
0.12
-0.14
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1328.449

> <PUBCHEM_SHAPE_VOLUME>
353.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
