NMPC 1045-Euphorbioside-A (102022915)
  -OEChem-12162302483D

 81 84  0     1  0  0  0  0  0999 V2000
   -2.2284   -1.9267    2.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    1.2241    1.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -1.0091   -0.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732    1.7624   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.0604    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    3.8430    2.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -3.2164   -1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    5.0233    0.8382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -3.3328   -2.6080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1398    1.0224   -2.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    4.7934   -2.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   -3.1570   -0.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    1.2055   -3.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -0.5170    2.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    0.1952    1.7400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6717   -2.1157    1.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4613   -0.8327    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1987    0.2896    0.8742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4109   -2.2365    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -1.0511    0.7549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2198   -0.5087    3.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297    1.5693    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -3.3831    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543   -0.6204   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056    2.2886    0.5372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5918   -1.8275   -0.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1216   -0.4665   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    3.2419    1.2210 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0853   -2.3470   -1.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4600    4.3339    0.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4007   -3.1123   -1.3159 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8580    2.7778   -1.6239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5117   -0.2530   -2.1419 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9124    3.7403   -1.0722 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7762   -1.8305    0.8186 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4114   -2.3224   -0.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3369    2.0840   -2.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4829   -1.3265   -2.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -0.9412    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -0.8371    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    0.6216   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -2.3555   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -3.1541    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -1.1923    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2628   -0.2327    3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -0.3182    3.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785    1.4860    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    2.0651    1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    2.2230    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818   -3.3101    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -4.2520    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8731   -3.5780    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -0.6010   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351    2.8081    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -2.6820    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9248   -0.4821    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    2.6869    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986   -1.5194   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    5.0876    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303   -4.1055   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758    3.3072   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308   -0.2414   -2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    3.2224   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884   -2.6743    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -1.4748   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    4.3347    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520    2.8041   -3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    1.4836   -2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4102   -1.3092   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421   -2.3261   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7688   -1.1488   -3.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652   -3.9541   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -0.0466    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -1.4773    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2767    4.3752    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148   -2.4670   -3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3873    1.1555   -3.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    5.2506   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2040   -3.9053    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.7663   -4.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    0.0518    3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5 26  1  0  0  0  0
  5 35  1  0  0  0  0
  6 28  1  0  0  0  0
  6 66  1  0  0  0  0
  7 29  1  0  0  0  0
  7 72  1  0  0  0  0
  8 30  1  0  0  0  0
  8 75  1  0  0  0  0
  9 31  1  0  0  0  0
  9 76  1  0  0  0  0
 10 33  1  0  0  0  0
 10 77  1  0  0  0  0
 11 34  1  0  0  0  0
 11 78  1  0  0  0  0
 12 36  1  0  0  0  0
 12 79  1  0  0  0  0
 13 37  1  0  0  0  0
 13 80  1  0  0  0  0
 14 39  1  0  0  0  0
 14 81  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  2  0  0  0  0
 24 53  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 27 33  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 34  1  0  0  0  0
 30 59  1  0  0  0  0
 31 36  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 32 61  1  0  0  0  0
 33 38  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102022915

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
7
4
6
2
5
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
16 0.28
17 0.14
18 0.28
2 -0.56
20 0.28
21 0.28
24 -0.29
25 0.56
26 0.56
27 -0.29
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.28
32 0.28
33 0.42
34 0.28
35 0.28
36 0.28
37 0.28
39 0.28
4 -0.56
5 -0.56
53 0.15
56 0.15
6 -0.68
66 0.4
7 -0.68
72 0.4
75 0.4
76 0.4
77 0.4
78 0.4
79 0.4
8 -0.68
80 0.4
81 0.4
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 14 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 4 25 28 30 32 34 rings
6 5 26 29 31 35 36 rings
8 1 15 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0614BF0300000001

> <PUBCHEM_MMFF94_ENERGY>
123.0542

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.11

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18048277190866594210
11115154 58 17845075300576817681
11285246 1 18118398450191203861
11513181 2 17845667940868425620
11578080 2 17313673762100798879
11763715 3 16845304847052302819
12156800 1 15474009153843907432
12160290 23 17538576400393426696
12788726 201 17758122496849857976
13149001 5 18186804677824141131
133893 2 17970649581789427832
13540713 4 18042124439856770819
140371 6 18341902882996545099
14068700 675 17703216352551039419
15361156 5 17913792530385636470
15463212 79 16821087295865107632
17980427 23 18272661116646034899
20600515 1 18261120621210542354
23559900 14 18410574028370598355
25019877 29 16688252508737788309
4015057 19 18409733963032530211
44802255 64 17252035320784665132
46194498 28 18268407171363700231
5081480 168 17822303370444874269
508180 173 18115021875983787053
5265222 85 15956730921588366230
613672 6 18338803320810249434
6669772 16 17481732044622656628

> <PUBCHEM_SHAPE_MULTIPOLES>
720.43
10.37
6.11
3.34
9
6.22
0.79
-7.75
4.72
-8.14
1.15
1.57
0.29
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1502.757

> <PUBCHEM_SHAPE_VOLUME>
404.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
