NMPC 1020-Ergosta-4,22-dien-3-one (54173984)
  -OEChem-12162302223D

 73 76  0     1  0  0  0  0  0999 V2000
   -7.9417    0.0149   -1.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    0.4545    0.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3690   -0.7597   -0.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7638   -0.8845    0.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5766    0.4085   -0.0763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7487    0.2422   -0.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3521    1.7221   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    0.3628    0.4888 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6133   -1.9184   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    1.6953    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   -1.2825   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -2.1179   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    0.4351    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.0607   -0.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7103   -0.9620    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9032   -2.2189    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8418    1.5580   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    0.4701    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3491    1.4299    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506   -1.0586   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    2.4868   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    0.4053   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8275    0.1278   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -0.0228    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670   -0.6826   -0.1530 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7050    0.1336    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717   -2.1180    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204   -0.5458   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    1.5639   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206   -0.6254   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -1.0016    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675    0.4377   -1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.4564   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    2.6203    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    1.8306   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -2.7265   -0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -2.3441    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7696    1.8131    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    2.5779   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -1.5592    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -1.6739   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731   -2.0765   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -3.0295   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    1.3699    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    0.3356    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -0.3868    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9697    1.1347    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8287   -2.4048    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -3.0959   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6174    1.6404   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    2.5038    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.4625    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250   -0.2633    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    0.3007    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8359    2.2518   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570    1.4792    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -2.0133   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    2.5014   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235    3.0114   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    3.0800   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924    0.2865   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.0976    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -0.7439   -1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6935    0.2014    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -2.1363    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -2.7029   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404   -2.6378    0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1511   -1.5045    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8803    0.0772    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0564   -0.7220   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5984    2.1060    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    2.1332    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694    1.5642   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 23  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 23  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  2  3  0  0  0
 22 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  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>
54173984

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
8
25
24
13
20
21
16
19
15
18
7
9
17
12
11
4
22
6
10
14
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
14 0.14
15 -0.28
16 0.14
19 0.06
20 -0.14
22 -0.29
23 0.49
24 -0.29
25 0.14
57 0.15
61 0.15
62 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 21 hydrophobe
1 27 hydrophobe
3 26 28 29 hydrophobe
5 2 3 6 9 11 rings
6 2 3 4 5 7 10 rings
6 4 5 8 12 15 16 rings
6 8 15 17 19 20 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
033AA12000000001

> <PUBCHEM_MMFF94_ENERGY>
84.3053

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18122625222059020860
10411042 1 17979073010187425311
106641 1 13254793560004117397
11315181 36 17988927786349759769
11524674 6 17060617810798943782
11578080 2 16734652075438835287
11719270 70 18202563960837146078
12236239 1 18040718090694453628
12838862 33 18339062848413666013
13811026 1 18202004313966438494
13885169 127 18410011013807920788
13914758 101 17967811613444910349
14117953 113 18409448076902867429
14251764 18 18341896303433240100
14251764 46 18410573980861765111
15021287 119 17894636980207861780
15131766 46 16736100390641718844
15183329 4 18407763638395846410
15347591 1 18044663228524870149
15461852 350 17346314929360759709
15849732 13 18411699890170984500
16087824 20 18336544903475516389
16120349 18 18411133676185401340
17093844 174 18186801404779175065
18335252 98 8862947190943541956
18681886 176 18342169003111367816
20721686 56 18336832995952078243
21130935 74 18202005391766313822
21150785 3 15697997439894323687
21267235 1 18336269028534077643
21792934 111 18411971469891568480
22224240 67 13542463168515403268
23402539 116 18408040723267108261
23522609 53 18120687758128572276
23559900 14 18340482373950091177
23569917 315 18343589551008927631
249057 3 18261111893515184756
3004659 81 18261107491189809856
335352 9 18410011052383200228
350125 39 18410573994348385092
4017518 198 17775573044318252310
4073 2 17968663843122124770
4325135 7 18410009931475895998
4339292 15 16199854173434896615
5104073 3 18270409411216239688
559249 180 18409449198015911923
59755656 215 18411421678942495038
59755656 520 17022620901252095475
6009941 240 17749112209455992443
6138700 20 18408041805588304240
6669772 16 14129331867274295936
7226269 152 18059861653507541184
99344 41 18410855452250806014

> <PUBCHEM_SHAPE_MULTIPOLES>
590.94
22.69
2.17
1
25.1
0.18
-0.39
0.53
1.75
0.09
0.17
-0.7
-0.12
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1232.7

> <PUBCHEM_SHAPE_VOLUME>
335.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
