NMPC 1188-Lanosterol (246983)
  -OEChem-12162302023D

 81 84  0     1  0  0  0  0  0999 V2000
   -6.4759    1.4137    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    0.6203    0.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4652   -0.7497    0.0351 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6215    0.2892    0.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2562    0.5861   -0.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0507   -0.6692    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -0.8409   -0.1065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7028    0.4785   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -1.7077    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    1.6901   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   -1.1410    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    1.7538   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4886   -0.8806   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7547   -1.9270    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387   -1.7559    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    1.3710   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    1.2613    1.0195 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7640    1.0754    1.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.1967   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1046    0.3340   -0.8391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1497    0.8832   -1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.3657    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9313   -2.1654   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -1.0094    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    0.8425    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3872    2.6684    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.7904   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    0.4347   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917   -0.7883   -0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0872   -0.9341   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.0924   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    0.2398   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -1.2674   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569   -2.7450    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -1.7167    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    1.4926   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    2.6950   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -1.1561    1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -1.7625    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2305    2.0902   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2235    2.5511    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434   -2.6816   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -2.3346    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -2.7496    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.3534    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060    1.3188   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    2.4369   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    1.3046    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    1.0671    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    0.4350    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.0973    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.5268   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -1.2669   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -2.1948   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0324    0.0215   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173    1.7182   -2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566    0.1074   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    2.3791    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137    1.4948    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    0.8740    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0234   -2.2633   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -3.0718   -0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -2.1498   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1691   -0.9700    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362   -0.2139    2.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041   -1.9630    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165   -0.1334    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    1.5459    1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686    2.6660   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    3.1861    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    3.2972    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8859    2.1014   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    1.7604   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    0.0719   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887    1.2995   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5985    0.0322   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4785   -1.4577    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3507   -1.5090   -1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1877   -2.6602    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704   -1.9607   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359   -2.6934   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 72  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 21  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  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
 24 66  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  2  0  0  0  0
 28 75  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  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
M  END
> <PUBCHEM_COMPOUND_CID>
246983

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
7
8
5
6
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
12 0.14
14 0.14
20 0.28
27 0.14
28 -0.29
29 -0.28
3 0.14
30 0.14
31 0.14
5 0.14
6 -0.28
72 0.4
75 0.15
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 26 hydrophobe
3 13 23 24 hydrophobe
3 29 30 31 hydrophobe
4 17 25 27 28 hydrophobe
5 2 3 4 9 11 rings
6 2 3 6 8 10 12 rings
6 5 6 7 8 14 15 rings
6 5 7 13 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
0003C4C700000004

> <PUBCHEM_MMFF94_ENERGY>
122.7805

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.85

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16732981999429098221
10076449 9 18411144645388982688
10670039 82 18411982421362068264
11315181 36 18272374182613118137
11578080 2 16952233340447726255
12011746 2 18409162229432982425
12166972 35 18341896337376968448
12236239 1 14836125489391436761
13224815 77 18342171185941067483
13782708 43 18131631222627775446
14294032 229 17677891232514884348
14856354 85 16081093714072683259
14955137 171 18270964655977660992
15021287 119 15554444123856508457
15064981 113 17488166107754049325
15064986 266 18261671494654729039
15131766 46 15552164927053565632
15183329 4 18410014313175948666
15352257 5 18412266129995839078
18608769 82 17968106369025536019
18681886 176 18339072799990333384
19611394 137 17096666463862907337
20105231 36 18041007257815862419
21033648 29 18270101531292510457
21267235 1 18334861649081088187
21279426 13 18408603678232902040
21682296 61 18131641054282611318
21781051 124 18114184151192139730
21792961 116 18408889512749358258
23559900 14 18411414050800911528
23569917 315 18199754807244322823
23569943 247 17845936208742515382
23576562 1 17386855086949779356
3004659 81 18333734620689739648
335352 9 18335419066910897509
3383291 50 18060699494717707358
350125 39 18335135384268307521
3545911 37 18334292089183521785
4169191 19 11025798686899888006
4339292 15 14620500260770454821
437815 12 18272373066713054784
5104073 3 18187075136431096001
5265222 85 18114186397111745194
59755656 215 18260827094803817338

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
20.26
2.27
1.39
25.4
0.02
-0.01
5.34
6.24
0.05
-0.08
-0.69
-0.12
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1317.502

> <PUBCHEM_SHAPE_VOLUME>
359

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
