NMPC 1044-Euphorbin-E (6451097)
  -OEChem-12172310533D

 83 85  0     1  0  0  0  0  0999 V2000
    2.6167   -0.3500   -0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -4.4946    0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    1.9459   -0.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    3.8824    0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    2.3428   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    0.3318   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970   -3.3054    2.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967    4.0805    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970   -1.3555   -1.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5747   -2.5880   -1.6537 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0140   -1.1638   -1.7099 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8264   -3.1958   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -2.6633   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -0.1749   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -3.3315   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847   -2.6897   -1.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    0.0315    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    0.8504   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    2.0369   -0.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1035   -2.9290   -0.7123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5670    1.4918    0.7541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0455    1.7479    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -0.9356    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -2.0777    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -0.3228    2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5860   -0.0508    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1933    0.9734   -2.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894   -4.1429   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    2.7466    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    0.3450   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -4.3322    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    1.1480    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3671    3.2692   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -5.6490    2.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195    2.3471   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.7038    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    3.6010   -1.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    4.6586    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177    3.1017    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    1.4586    2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476    2.6575    2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -1.5421   -2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -3.1205   -2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -0.7189   -2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -2.8343    0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -4.2887   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -0.1410    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -2.2417   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -3.7432   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -2.2214   -2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    2.7543   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601    2.0889    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -2.3591   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    2.6152    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    0.9488    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -0.6560   -0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -2.4248    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.4201    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -1.2942    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700   -0.3694    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292    0.6730    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8393    0.1517   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758   -1.0479    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    1.9018   -3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    0.1565   -3.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.9969   -2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -4.7495   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -3.8220   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -4.7870   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -5.5351    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712   -6.3937    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -5.9723    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568    2.7087   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.2317    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407    3.4079   -2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1045    4.6611   -2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265    3.0089   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5045    5.5291    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    5.0047    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    4.0703    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    4.0357    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    1.1119    3.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    3.2450    2.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 30  1  0  0  0  0
  2 15  1  0  0  0  0
  2 31  1  0  0  0  0
  3 21  1  0  0  0  0
  3 33  1  0  0  0  0
  4 29  1  0  0  0  0
  4 38  1  0  0  0  0
  5 29  2  0  0  0  0
  6 30  2  0  0  0  0
  7 31  2  0  0  0  0
  8 33  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 47  1  0  0  0  0
 15 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 19 51  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  2  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  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
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 39  1  0  0  0  0
 35 73  1  0  0  0  0
 36 40  2  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 41  2  0  0  0  0
 39 81  1  0  0  0  0
 40 41  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6451097

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.43
11 0.28
12 0.14
13 -0.28
14 -0.29
15 -0.06
17 0.14
18 -0.28
19 0.2
2 -0.23
20 0.28
21 0.28
23 -0.29
24 -0.29
27 0.14
29 0.66
3 -0.43
30 0.63
31 0.66
32 0.09
33 0.66
34 0.06
35 -0.15
36 -0.15
37 0.06
38 0.28
39 -0.15
4 -0.43
40 -0.15
41 -0.15
47 0.15
5 -0.57
56 0.15
57 0.15
6 -0.57
7 -0.57
73 0.15
74 0.15
8 -0.57
81 0.15
82 0.15
83 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 17 25 26 hydrophobe
5 9 10 11 12 13 rings
6 32 35 36 39 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00626F9900000001

> <PUBCHEM_MMFF94_ENERGY>
111.8254

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18119515781500627570
10675989 125 17761482596312391397
11112241 14 17417522626712382273
11578080 2 17559134248439830074
12156800 1 16983445327581775935
12422481 6 17024021567101085901
12788726 201 18048308135720559362
13140716 1 18337108943374294878
140371 6 18120659299078774134
144659 39 18041540469610741792
14725015 67 18265056834331155930
15815584 197 18342464694863196117
15968369 153 17264687401190523216
16067690 210 17831566944744556194
20764821 26 18339073779110832522
21033648 29 18410017615288991685
23559900 14 18119820101065624061
376196 1 18343587308787552934
392239 28 18269285572761862162
45266715 3 18197753584665438573
469060 322 17969773266880006462
508706 21 18197783408495484438
6086070 43 17979637831965560767

> <PUBCHEM_SHAPE_MULTIPOLES>
796.81
10.55
7.54
2.34
4.88
3.92
-0.43
-9.95
-2.31
-2.98
-2.24
0.81
0.78
3.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1667.33

> <PUBCHEM_SHAPE_VOLUME>
444.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
