NMPC 1256-Methyl ursolate (636516)
  -OEChem-12162305263D

 84 88  0     1  0  0  0  0  0999 V2000
   -7.2541   -1.1845   -0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    2.6294   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    1.5388   -1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    0.8164    0.2855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5473   -0.3193   -0.5104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1091   -0.1185   -0.7781 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6654    0.2404    0.7621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7761    0.2414    0.6001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6513    1.2542    1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.4643   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    1.5050    1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480    0.2126    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120   -0.7163   -0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7346   -0.7323   -1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497    1.4034    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    0.4574    0.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7055   -1.4770   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    1.0202    1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    2.0758   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -0.8538   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8309   -1.1606    0.0894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3973    0.9282   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321   -1.5276   -1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -2.0820    0.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5120   -0.7979    1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1460    0.0422    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   -2.3604   -0.0278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0174    1.3893   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341    0.3040    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855   -1.0709   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.5854   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -3.2717   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785   -3.2759    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    3.7688   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -1.1992    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854   -0.5785    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    2.1542    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    0.4836    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    1.7710    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    2.3783    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -0.7881   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -0.0261   -2.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -1.7046   -2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    1.8044    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    2.2383    0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -2.2870   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -1.7107   -2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    1.8992    1.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    0.2826    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419    1.9161   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    2.4056   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687    2.9394   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -1.3205   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515   -1.9544    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    0.9349   -2.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    0.7326   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    1.9462   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -2.0193    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525   -0.8919   -2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5558   -2.5419   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547   -1.2817    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -0.3291    2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -1.6044    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -0.3145    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    0.8803    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -2.8900   -0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0896    1.4385    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9422    1.3096   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    2.3500    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9184    0.1749    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6126    1.2795    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3615   -0.4644    2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -0.7365   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399   -1.2588    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232   -3.3719   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -4.2121    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -3.1668    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6206   -1.2968    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214   -3.5029    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613   -2.8063    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471   -4.2295    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417    4.5270   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    4.1821   -1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    3.4946   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 78  1  0  0  0  0
  2 31  1  0  0  0  0
  2 34  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  2  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  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
 19 50  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
 21 23  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 27  1  0  0  0  0
 24 32  1  0  0  0  0
 24 58  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 30  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 30  1  0  0  0  0
 27 33  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
636516

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.28
13 0.14
14 0.14
16 0.06
2 -0.43
20 -0.29
21 0.28
3 -0.57
31 0.66
34 0.28
53 0.15
7 0.14
78 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 3 acceptor
3 12 28 29 hydrophobe
6 13 16 24 26 27 30 rings
6 4 5 6 8 9 11 rings
6 4 5 7 10 14 20 rings
6 6 8 12 17 21 23 rings
6 7 10 13 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
0009B66400000001

> <PUBCHEM_MMFF94_ENERGY>
149.147

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.736

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18201996587077628493
10595046 47 18413109489241195153
11135609 187 18193555786134490824
12107183 9 17624141503400315883
12107698 1 18334857165330572144
12166972 35 18407761430445403660
12236239 1 18413390947238464225
12422481 6 17632017433922984183
12616971 3 18413388722139157543
12633257 1 17561363946599145219
12788726 201 17203621366791136065
13224815 77 17632573846819961037
13533116 47 18333454235817083642
1361 2 18335703905327256420
13726171 33 17201653365774256216
13782708 43 17676204641369139099
14068700 675 18200314296022711154
14341114 176 18202562865108405443
14790565 3 17703795855229252889
14849402 71 18201150049292664000
14856354 85 17917435388723066247
15131766 46 18266458904904524237
15183329 4 17775569745265578025
15238133 3 16701744860798037235
15250474 111 18131340930231386839
15788980 27 18335419045673359687
15799311 1 18340497750101757139
15840311 113 18041000623051368837
1601671 61 17060342920133210359
17349148 13 18333450932612732208
17492 89 18126285238454408878
17844677 252 18334859385749640677
17857418 61 18201434753367323531
17980427 23 15122066640170436456
1813 80 18260545628301042413
19319366 153 18342450487179640566
19377110 9 18201720660576015555
21033648 29 16877939460134543540
21267235 1 18059858321140829510
22149856 69 18340779216899561915
22393880 68 17458614567508040911
23522609 53 17986700197209518801
23559900 14 18334287635371195906
23569914 152 16669603786777678247
24771750 20 16811818314417639061
3004659 81 18131355189727894422
3411729 13 16199004289094909688
34797466 226 17023187162392796909
350125 39 18272649017849729980
3633792 109 18261662711320391655
3680242 22 18060425685523903299
392239 28 18343589508285412515
4073 2 18264207074666806547
4098825 35 18261391122271862173
4340502 62 18187082888145672034
439807 62 18413387649162776715
460360 51 17914905240104735725
46194498 28 17967250897481080028
463206 1 18343577464938683922
5104073 3 17704065214018903979
513202 73 18262519174553087545
513532 50 17385435523618906858
5912855 24 18196933502961035239
6086070 43 17605540072982021140
6669772 16 17676201412360561914
70251023 43 18187923928999991536
7495541 125 18131910459715216835

> <PUBCHEM_SHAPE_MULTIPOLES>
682.1
15.39
3.03
1.71
11.06
0.14
-0.08
-3.35
-1.35
-5.34
0.42
0.87
0.27
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1442.18

> <PUBCHEM_SHAPE_VOLUME>
378.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
