NMPC 747-Chol-7-ene,(5.beta.)- (22296247)
  -OEChem-12012309133D

 64 67  0     1  0  0  0  0  0999 V2000
    1.2291   -0.1733   -0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3511    0.8996    0.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7531   -0.4915    0.0462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1911   -0.5457   -0.6126 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5767    0.1008    0.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0742    0.8796   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -1.5493    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -1.6522   -0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    2.1591    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    0.7785   -0.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6591    1.6419    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -1.7380   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -0.5333   -0.1627 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3470    0.0159   -1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848    2.0084   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    1.9797   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    0.9185    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015   -0.7293   -2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -1.5965    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1372   -0.2756    1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0801    0.2232    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -2.0226    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764   -0.5602    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5945    0.2624    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    0.6567    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710   -0.6400    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.2456    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -1.7436    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -2.3591   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -2.6099   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -1.7037   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    2.6699   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    2.8789    1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161    0.7599   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.9745    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    2.0763   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460   -1.8318   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -2.6835   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -0.4593   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    0.9064   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -0.8469   -2.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.1218   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305    2.9187   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2800    2.0969   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    2.9349   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284    1.0292    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    1.8302    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.5602   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -1.7477   -2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -0.0386   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -2.4252    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -1.6819    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139   -0.2821    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325   -0.1707    2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644    1.1725   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130    0.4611    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543   -2.5053   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -2.5894   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -2.1777    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915   -1.4679    0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.8572   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098   -0.3167    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    1.1743   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    0.5496    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 19  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 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  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22296247

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
15 0.14
16 -0.29
2 0.14
3 0.14
45 0.15
6 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 22 hydrophobe
1 24 hydrophobe
5 1 2 5 9 11 rings
6 1 2 3 6 7 8 rings
6 3 4 6 10 15 16 rings
6 4 10 12 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
015436B700000001

> <PUBCHEM_MMFF94_ENERGY>
74.4234

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.585

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336539508974850736
10906281 52 18200328701152916214
11089746 13 10375869654486988154
11315181 36 17561077029687958273
11578080 2 16589975028542332207
12166972 35 16660651777999636908
12236239 1 17748826302900693586
12403259 415 18342449353123573696
12633257 1 17704076222188582657
12788726 201 17845654725412604128
13140716 1 18196095658009951611
13224815 77 18259987106500730853
13288520 33 18408884048880810685
13583140 156 18410284796629800501
13782708 43 17603860058560575554
14341114 176 18339931428276781016
14849402 71 17986954244778336872
14856354 85 18187938316650465815
15196674 1 18412542149715120208
15209289 33 18334861623395836387
15788980 27 18334855013108663349
16945 1 18338786927030122741
17093844 174 18408315584068309041
17349148 13 17240491303269318420
17780758 139 17988927773274980025
1813 80 17458069256811335134
18927931 339 18334859420045926007
21033648 29 18337093618793917176
21267235 1 18411420643507028422
21279426 13 18267021653178423182
221490 88 18408885165525042784
22182313 1 18129391401229751575
23402539 116 18202558484420916868
23522609 53 18195839407471771944
23559900 14 18341037593379000520
335352 9 18411976958247726253
350125 39 18410578409337498936
5104073 3 18337948970779701074
542803 24 16702018678053650522
59755656 215 18040713662984676491
59755656 520 14620791604943734012
7226269 152 17417815028153972192
7495541 125 18114190777835916808

> <PUBCHEM_SHAPE_MULTIPOLES>
493.91
13.42
2.08
1.31
18.6
0.26
-0.3
-2.1
3.81
-0.88
0.04
-1.65
-0.16
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1031.581

> <PUBCHEM_SHAPE_VOLUME>
274.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
