NMPC 1022-Ergosterol (444679)
  -OEChem-12162302223D

 73 76  0     1  0  0  0  0  0999 V2000
    8.2914   -0.1008    0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    0.3344   -0.0998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3535   -0.8635    0.5002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8282    0.0418    0.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5562    0.4475    0.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2259    1.6164    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -0.8657    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -2.0553    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.5101   -0.1705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9812   -1.4868    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120    1.7125    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.3554   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    0.8223   -0.1888 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6685   -0.8829   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    1.4070    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -1.9687   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    1.1093   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -1.9959   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689   -0.9698   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3885    1.3556    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018   -0.0798    0.5690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7707    2.3282   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    0.3995    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2921   -0.1431   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6103   -0.5793    0.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8031    0.1972   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372   -2.0964    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6752    1.7126   -0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1479   -0.2619    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -0.7649    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    0.2473    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.4534    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366    1.6385    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    2.5254    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -2.8808    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -2.4451   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435   -1.7583   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -1.9158    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    1.9309   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    2.5837    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254    0.2716   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -0.4693   -2.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    1.2866   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    0.6256   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    1.0970    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517    2.4496    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -2.9168   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    1.0233   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    0.6011   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    2.1786   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -2.9743   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239   -2.0018   -0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -0.6888   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    1.8031   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    1.9682    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793   -0.4804    1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    2.5817    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    2.8639   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    2.7375   -0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    0.5488    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664   -0.2931   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447    0.4661    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5990   -0.3781    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8265    0.0035   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5775   -2.4970    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366   -2.6127    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8860   -2.3628   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5440    2.2341   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056    1.9688    0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7900    2.1108   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1572   -0.1749    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9705    0.3451   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3651   -1.3009   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 62  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 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  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 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  2  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444679

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
12
10
13
5
8
11
7
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
13 0.14
14 -0.28
16 -0.15
18 -0.15
19 0.14
21 0.28
23 -0.29
24 -0.29
25 0.14
3 0.14
47 0.15
5 0.14
51 0.15
60 0.15
61 0.15
62 0.4
7 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 22 hydrophobe
1 27 hydrophobe
3 26 28 29 hydrophobe
5 2 3 4 8 10 rings
6 2 3 5 6 7 11 rings
6 5 7 9 14 16 18 rings
6 9 14 15 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0006C90700000001

> <PUBCHEM_MMFF94_ENERGY>
86.1595

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261388988553895912
10050765 1 18122343472156858993
10299344 5 17704352169806205503
11135926 11 18334287666164298759
11578080 2 16628535128840286610
11719270 70 18411135827061995106
11963148 33 18409441514172739763
12236239 1 17632298955922646168
12516196 113 18413671309797468297
12838862 33 18339908373282654690
13885169 127 18411136914553656857
14170010 4 18408042922686145525
14251764 18 17846501430395337225
14251764 46 18410855464486523634
15183329 4 18413111641425713193
15439362 3 17911511310252261168
15849732 13 18410573998542814167
16087824 20 18338516345146081069
18335252 98 18412266138501319083
18608769 82 18410570695866125761
18681886 176 18340761620434348075
19841028 212 18261389988838820682
20771845 171 17240493464772752142
21267235 1 18342461417876222222
21792934 111 18341038627917194176
22149856 69 18270977777566357483
22224240 67 18260828206709613395
23522609 53 18125191349118522465
23559900 14 18268704077277092889
23569917 315 18335427859132102042
249057 3 16272203119924995769
335352 9 18410578396858278932
34797466 226 17275389806825263308
350125 39 18411135823383907337
3545911 37 18411418410714637858
3633792 109 18272654506601695803
4073 2 18114186375990571027
4325135 7 18411418410472012399
4340502 62 18410291419638370718
5104073 3 18264494987735775032
59755656 215 18335421240866131391
59755656 520 16950560021654064851

> <PUBCHEM_SHAPE_MULTIPOLES>
590.94
23.31
2.11
0.91
25.49
0.19
-0.26
-0.18
1.3
0.25
0.04
-0.53
-0.16
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1234.506

> <PUBCHEM_SHAPE_VOLUME>
335.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
