NMPC 902-Cucurbitacin E (5281319)
  -OEChem-12012312533D

 84 87  0     1  0  0  0  0  0999 V2000
    2.2282    0.5996    2.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    3.2274   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    1.7852   -2.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    2.1622    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5556   -1.1787   -2.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2558   -2.2522   -0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897   -2.0825   -0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -1.2817   -2.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.0097    1.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0081    1.5851   -0.0968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3126    1.5225    0.9847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4248    1.1778    0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9999    1.2153   -0.4048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0302    1.5615    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    1.5245    1.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5362    0.9822   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9942    1.3886   -1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -0.2447   -0.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7978   -0.5433    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    1.1411    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    3.1426   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    1.8201   -0.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1243    2.2782   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2257   -0.7481    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511   -0.0871    1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -2.0381    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503   -0.4199   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    1.5705   -1.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353    1.3606    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1103   -1.8081   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076   -1.0894   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -3.2998    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700   -2.3443    2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.1033    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988   -0.5754    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -2.0224    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952   -2.4435    2.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -3.0165   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487   -1.6801   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164   -1.7956   -2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    2.6142    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    0.0924    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    0.9822    3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    2.5952    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    2.5122    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -0.1075   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    1.3554   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -0.9291   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -0.9158    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309   -0.8853    2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -1.0786    0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    1.9688    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    1.0329    3.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    3.4902   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    3.5039   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    3.6872    0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945    2.2287   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184    2.1681    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    3.2932   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -0.4295    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.0302   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1617    0.8479    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4570    1.7278   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    2.2798   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    0.5406   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982    3.4465    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -3.5030    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -4.1815    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -3.1923   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654   -2.5584    2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374   -1.5295    2.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058   -3.2341    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -0.7580   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148   -1.7260   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170    0.1276    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945   -3.4636    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480   -1.8015    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -2.4041    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -2.7444   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629   -4.0012   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -3.1416    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -2.8362   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145   -1.1510   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809   -1.4731   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 62  1  0  0  0  0
  2 22  1  0  0  0  0
  2 66  1  0  0  0  0
  3 17  2  0  0  0  0
  4 29  2  0  0  0  0
  5 31  1  0  0  0  0
  5 74  1  0  0  0  0
  6 30  2  0  0  0  0
  7 36  1  0  0  0  0
  7 39  1  0  0  0  0
  8 39  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 25  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 60  1  0  0  0  0
 26 30  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 31  2  0  0  0  0
 27 61  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 35  2  0  0  0  0
 34 73  1  0  0  0  0
 35 36  1  0  0  0  0
 35 75  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 40  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281319

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
13 0.06
15 0.28
16 0.06
17 0.45
18 0.28
2 -0.68
20 0.14
22 0.34
24 -0.28
25 -0.29
26 0.2
27 -0.29
29 0.49
3 -0.57
30 0.49
31 0.09
34 -0.14
35 -0.29
36 0.42
39 0.66
4 -0.57
40 0.06
5 -0.53
6 -0.57
60 0.15
61 0.15
62 0.4
66 0.4
7 -0.43
73 0.15
74 0.45
75 0.15
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 8 acceptor
3 26 32 33 hydrophobe
3 36 37 38 hydrophobe
5 9 10 12 14 15 rings
6 11 13 18 20 24 25 rings
6 18 24 26 27 30 31 rings
6 9 10 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0050962700000001

> <PUBCHEM_MMFF94_ENERGY>
161.9586

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.25

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12967128341129204483
10319926 262 16056610811384402580
11377469 6 18130795517109300720
117089 54 18410863165516444342
12422481 6 15769788939349608889
131258 43 18188500171666964444
1361 4 18268992162271801222
13690498 29 17894633630154248757
13782708 43 18412542128171504134
13811026 1 18410565193363952226
13911987 19 14129058119175663105
13947930 73 18272374229942791838
14068700 675 18408885105949245968
14118638 360 18342458183766368216
15001296 14 18263638631819621730
15064981 194 14779544613549401223
15064986 266 18334862719145408997
15082195 135 15430032158950377808
15183329 4 17458624480604036658
15361156 5 17531539693231855028
16989378 47 18334295370744679922
18393751 57 11743836989176558133
19438510 23 8862942758331207086
19841028 212 18270676588690543527
19958102 18 18260264165845197842
21033648 29 12679194803611130515
21033650 10 16370998565129481421
21987483 16 16269653455882666951
22122407 14 9655279433415607862
22223350 30 17771897509235916263
22393880 68 17168971443980612249
23559900 14 18189885591215471169
23569914 152 17536839258095401895
23569914 2 12030105651415973419
24983565 74 17914324934474425975
25269216 80 17603877697157686543
2748736 6 9583227324129999178
2838139 119 7997428108467529459
32027 91 18269831077127846043
3383291 50 18060133245807676126
3862424 121 17533522233003669179
392239 28 16056873654386606525
4258327 124 10881398743204236723
44880168 125 18266452282592240207
474113 269 17489296495975153511
5104073 3 15267338556805854240
513202 73 18131068238720882061
563151 74 11023831656440018644
57527293 21 17203054105513618729
57527295 17 17749949943449569208
6608658 132 14634859808623027711
86090 222 18272071800258591442
9896288 288 17058667152806666688

> <PUBCHEM_SHAPE_MULTIPOLES>
776.23
19.58
3.63
2.47
19.36
0.68
0.12
21.5
6.77
0.7
-0.09
-0.73
0.01
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
1660.896

> <PUBCHEM_SHAPE_VOLUME>
425.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
