NMPC 1586-Urs-12-en-28-ol (22213452)
  -OEChem-12162311453D

 81 85  0     1  0  0  0  0  0999 V2000
   -3.9093    3.2245    0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053    0.8359   -0.0920 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4952   -0.4486    0.5050 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0768   -0.4308    0.7102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7083    0.4198   -0.5805 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7418    0.1483   -0.5844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6541    1.3926   -1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -0.3293    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -0.4030    0.5545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6197    0.9838    0.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1466    1.5172   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    1.6841   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3165    0.1081   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -0.9541    1.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -1.9139    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    1.5107   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    1.9630    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -0.9098    1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.5831   -0.3067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6621   -0.5457   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    0.3448    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -1.1052    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -2.2672    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610    0.8942    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232   -1.5909   -0.2795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6640   -0.2418   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    1.9931    1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9871    1.3911   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727   -0.0450   -2.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -2.9401    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -2.7025   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -1.2188   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -0.5352   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    2.3709   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    0.7455   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091   -0.6269    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    1.9018   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167    2.2647   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    1.9997   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    2.5393   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.3662    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -1.9885    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125   -2.6203    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320   -2.1446    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    2.4744   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677    0.8375   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.7452    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    2.1464    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    2.9266    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -1.4064    2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.4507   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937   -0.1382   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -1.5263   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -0.7260   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    1.4265    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.0904    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5424    0.1084    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126   -0.8207    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114   -1.4500   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -3.1191    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -2.6085   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5776    1.8328   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917    0.7599    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4571   -1.7496    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607   -0.2476   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3865   -0.0701   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    2.1428    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    1.6643    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.2643   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    1.6162    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792    1.2895   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317    0.7918   -2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -0.0793   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849   -0.9679   -2.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -3.1601    1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -3.7574   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132   -2.9682    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -2.6764   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5377   -3.6920   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271   -2.5974   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443    3.8538    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 81  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 22  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 23  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
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 25  1  0  0  0  0
 19 30  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 26  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22213452

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 0.14
18 -0.29
27 0.28
5 0.14
50 0.15
8 -0.28
81 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
3 13 28 29 hydrophobe
6 2 3 4 6 7 11 rings
6 2 3 5 8 14 18 rings
6 4 6 13 15 22 23 rings
6 5 8 9 10 12 16 rings
6 9 10 19 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0152F34C00000001

> <PUBCHEM_MMFF94_ENERGY>
140.3459

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17554584555724762088
10595046 47 18410856577152052626
11545043 162 17703792504896039256
11578080 2 15696338169622040488
11796584 16 17988927760343059806
12107183 9 17905608796087236736
12166972 35 18413110579968021560
12236239 1 18409449180519486244
12516196 113 18343863342288112312
12596602 18 18273215305093233624
12633257 1 18131083632015410305
12788726 201 18341893004935566179
13224815 77 18186792599848402056
13583140 156 17274816935238717363
13782708 43 17346878961683239719
14068700 675 18271238426494614495
14294032 229 18198910215559084849
14347332 77 18413386557940084847
14787075 74 18186238424587110680
14790565 3 17749679480436618044
14840074 17 17240487996202906447
14856354 85 18201725046201692623
15082195 135 17968668241231770700
15183329 4 18333732416142753126
15250474 111 18335413548084436530
15788980 27 18410298012033127938
15799311 1 18340781342302185470
17349148 13 18201721734439216989
17844677 252 18272934933854617912
17857418 61 18334856134200772286
18681886 176 18339921627572907056
19958102 18 18335133181093068423
20511986 3 18261381256963649874
20567600 75 17346887723532217204
20775438 99 16613046498147114903
21033648 29 16271918277451111673
21033650 10 18195837109769243924
21236236 1 18409449176540971539
21267235 1 18261677073543413955
21424621 283 12757970358208751655
21703447 108 17984128542369130753
21859007 373 13181648497822994323
23522609 53 18117587083355421116
23557571 272 18131073722850540353
23559900 14 18339916142942199529
23569914 152 16088633958510484295
23569943 247 17605829210413017426
24771293 8 18114743841350253420
3004659 81 18114737226329801703
34797466 226 17917999407944151544
350125 39 18408603656636837209
3633792 109 18040987454522766495
392239 28 13326578492517873407
4325135 7 17967813847492659726
469060 322 13912899699395744227
497634 4 18409446973270371229
5104073 3 17988921158825007808
7495541 125 18060134375114165864

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
14.27
2.67
1.62
4.31
0.31
-0.01
3.6
3.31
-2.5
-0.21
0.69
-0.15
-1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1330.375

> <PUBCHEM_SHAPE_VOLUME>
352.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
