NMPC 901-Cucurbitacin B (5281316)
  -OEChem-12012312533D

 86 89  0     1  0  0  0  0  0999 V2000
    2.1122   -0.7962   -2.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178   -1.6151    2.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -3.2275    0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023    2.0519    2.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987   -2.2058   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2735    3.8031    0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9775    2.1201   -0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    1.4843    1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -1.2041   -1.0077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0609   -1.6503    0.2397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3643   -1.7381   -0.8407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0567   -1.3283    0.5190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3637   -1.2534   -0.2167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0821   -1.8429   -2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.7327   -1.6920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5996   -0.9412    1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    0.1120    0.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0511   -1.3488    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -1.4785   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.3294   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -3.1875    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -1.8045    0.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3180    0.5026   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -2.4050    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434    0.3519    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1332   -0.2528   -1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841    1.7709   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0195    1.8387    1.7185 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4260   -1.4182    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768   -1.3774   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1351    2.5757    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6976    2.7083   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6623    1.4143   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    0.0882   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    0.5318   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292    1.9763   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    2.2649   -2.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612    3.0138   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    1.8394    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.0309    1.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641   -2.8317   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.1601   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -1.3560   -3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.8993   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -2.7031   -1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -1.2239    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.1483    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    0.8327    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985   -1.4406   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -2.3321   -2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    0.9364   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    0.7041   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140    0.5776   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -3.8004   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -3.4408    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -3.5556    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -3.4104    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -2.2832    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -2.3866    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -0.0240    2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745   -0.1867    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255    0.0203   -2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882    2.3005    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -1.0952   -3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.3763    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -2.0888    2.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -1.5139    2.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -3.5186   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840    3.6344   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833    2.2499   -3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    2.9930   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0431    0.7237   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949    2.3093   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8122    0.9453   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    0.7686    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    1.6053    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -0.1960   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3565    3.2825   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    2.1563   -2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    1.5932   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217    4.0095   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472    2.8316    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    3.0697   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285    3.0690    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0193    1.3496    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840    1.8061    2.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 64  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  1  0  0  0  0
  3 68  1  0  0  0  0
  4 28  1  0  0  0  0
  4 76  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  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 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 42  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 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 48  1  0  0  0  0
 19 26  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  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 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 28  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 63  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 34  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 35  2  0  0  0  0
 34 75  1  0  0  0  0
 35 36  1  0  0  0  0
 35 77  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 39 40  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281316

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
22
27
14
21
2
26
18
28
4
24
20
5
11
17
19
23
16
15
6
8
10
13
7
9
12
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.68
12 0.06
15 0.28
16 0.06
17 0.14
18 0.45
19 0.14
2 -0.57
22 0.34
23 -0.28
26 -0.29
27 0.2
28 0.34
3 -0.68
30 0.49
31 0.45
34 -0.14
35 -0.29
36 0.42
39 0.66
4 -0.68
40 0.06
5 -0.57
6 -0.57
62 0.15
64 0.4
68 0.4
7 -0.43
75 0.15
76 0.4
77 0.15
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 acceptor
3 27 32 33 hydrophobe
3 36 37 38 hydrophobe
5 9 10 13 14 15 rings
6 11 12 17 19 23 26 rings
6 17 23 25 27 28 31 rings
6 9 10 11 12 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0050962400000001

> <PUBCHEM_MMFF94_ENERGY>
162.8118

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14418403348483477578
10533779 1 18341037528607201889
10554248 39 17346325834731493982
11135609 201 18341898502309017187
11578080 2 18335997401595805419
117089 54 9799394655492980093
12422481 6 16660360376994717878
12655364 131 15502362410486628161
12975358 362 18195266441945150353
13383661 66 12390353150576695229
13690498 29 16485831705173126311
13782708 43 9439402424092358980
13911987 19 17203325624381518911
14950920 106 13118581648877203269
15082195 135 17489580121960325967
15163728 17 18130792230852430847
15183329 4 14907909301377286986
15513586 35 17829619700682931165
15840311 113 18335983048094411189
16989378 47 11096164141338311820
19438510 23 18410291402115486776
19958102 18 11527941244842298580
20567600 247 9367345912396888748
20691028 202 18337957779547316521
21033648 144 18411413995282594349
21033648 29 17748829587791416427
21223535 225 18201998867890306780
21599406 157 15195569022051535332
22122407 14 18336827601889639016
22393880 68 14260483770862646055
23559900 14 17095806521527943470
23569914 152 11309549502614680697
23569914 2 17904720575640441812
25269216 80 13686299118791479277
2748736 6 18335698382083898236
2838139 119 18270400460736463725
3862424 121 12462704348167838653
392239 28 17386000715371170340
4112364 45 18336264522886635227
4144715 1 18336558182707117850
4258327 124 18342455920856387949
474113 269 12685098129170611233
484985 159 8646497306403710639
50677037 204 18410854334911196576
5104073 3 17676482843950028858
563151 74 18186518787410236050
57527293 21 15936693765723569542
57724786 102 18127418860548620735
6608658 132 16988853734773244609
999808 66 12973874910771627440

> <PUBCHEM_SHAPE_MULTIPOLES>
776.23
18.79
3.92
2.49
21.99
1.18
0.15
21.37
3.99
-0.23
0.25
-0.89
0.18
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1655.22

> <PUBCHEM_SHAPE_VOLUME>
428.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
