NMPC 912-Cycloeucalenol (101690)
  -OEChem-12012312553D

 81 85  0     1  0  0  0  0  0999 V2000
   -7.8539    1.1382   -0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.4293    0.1643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6815    0.5899   -0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1745    0.7954    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.0006    0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0805   -1.0591   -0.0703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5216   -0.6444   -0.4965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2354    1.5477   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    0.1068    0.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2213    1.8294   -0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -2.0414   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.4287    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.9561   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807   -0.4267   -0.0126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1525   -0.3006    0.4554 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6716   -2.2875    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6659    2.0790   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.8364    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -1.0760   -1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570    0.8577   -0.6560 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3662    0.2181    2.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.3772    1.3443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8922   -1.6220   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.0997    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.8980    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    0.1999   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -0.2526   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985    0.7901   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -1.5144   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099    1.6067   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421    0.2253    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    1.8022    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    0.0629    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -1.2746    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447   -0.7092   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    2.5132    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    1.6362   -1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    1.6889   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    2.7251   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -3.0479   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -1.8973   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    1.5846   -0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    2.2836    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -2.8084   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -2.0507    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832   -0.2959    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129   -0.0787   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -3.1699   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -2.5820    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6973    2.3530    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0729    2.9424   -0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -2.1533    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -2.3086   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -0.2841   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -0.9794   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   -2.0266   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6734    0.7053   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254   -0.6974    2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    1.0354    2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    0.4243    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.1394    2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5799   -2.5119    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9277   -1.4179   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824   -1.8617   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -1.1753    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133    0.3858    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7702    1.2480    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    2.3396    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.2005    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    2.3745    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    1.2683   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -0.3089   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    1.4752    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -1.8769   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244   -2.2196   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8790    2.0832   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5469    2.4003   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    0.9774   -2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337   -0.3763   -0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6255    1.0403    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -0.3978    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 67  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  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
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  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
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  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  1  0  0  0  0
 22 25  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 26  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 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
M  END
> <PUBCHEM_COMPOUND_CID>
101690

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.09
2 -0.19
20 0.28
26 0.14
27 -0.28
28 0.14
29 -0.3
3 -0.19
32 0.1
33 0.1
4 -0.2
5 0.09
67 0.4
7 0.09
74 0.15
75 0.15
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 25 hydrophobe
1 29 hydrophobe
3 28 30 31 hydrophobe
5 22 24 26 27 28 hydrophobe
5 6 9 15 16 18 rings
6 2 5 6 8 9 12 rings
6 3 7 10 14 17 20 rings
7 2 3 4 5 7 11 13 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>
00018D3A00000002

> <PUBCHEM_MMFF94_ENERGY>
113.6499

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.88

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967532355325400481
10076449 9 18131073770480354579
106641 1 15430040959174707249
10670039 82 18408318869655279180
11007060 377 18263646319762978954
11135609 187 18411139173869757682
11315181 36 17988647410410001201
11578080 2 17388240261448033839
11991303 11 17774714359136276951
12011746 2 18202278096144739531
12166972 35 18341612646112711001
12236239 1 17531240643575711275
13540713 4 17700964703335419410
13782708 43 17416677136989271207
14856354 85 18114181977659339839
15183329 4 18060424603877615530
15198563 99 17060067995214807704
1577012 14 17967526848507316427
15849732 13 18409449198174109580
16994733 274 17167859738413571692
18608769 82 18410291428064800894
18681886 176 18339917207677279697
19611394 137 17605290651720514937
19841028 212 13542195944267081588
2026 5 14691473633580952148
21033648 29 17988059185201712899
21150785 3 18334295383586909524
21267235 1 18340206384184408131
21792961 116 18131075918122426922
22224240 67 15068623794595742160
23559900 14 18059285552137646600
23576562 1 18263084486385367252
249057 3 17131829897896292092
335352 9 18412258450667803189
350125 39 18411695478949362411
3545911 37 18341608209753742323
3633792 109 17846499249227281984
4073 2 17967536765809135595
4093350 32 15719382903011655026
4098825 35 18261391118973589166
4325135 7 18040152911631958836
5104073 3 18337665318576448227
5265222 85 18341049721897061542
5758199 1 16805041813426892472
59755656 215 18271805696468029206
6328613 192 18335422352640013044

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
22.03
2.16
1.31
22.59
0.27
-0.2
-5.09
7.77
-1.45
0.25
1.25
-0.19
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1325.979

> <PUBCHEM_SHAPE_VOLUME>
358.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
