NMPC 1046-Euphorbioside-B (102022916)
  -OEChem-12162302583D

 83 86  0     1  0  0  0  0  0999 V2000
   -1.9586    2.6569   -2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723   -0.8881   -1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987    1.0107    0.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -1.7649    0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.7380   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   -0.3788    2.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -3.4765   -2.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.9189    2.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -5.1731   -1.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    2.4550    2.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -5.1368    1.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9821    2.1986    0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.4266    3.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.1244   -2.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713    0.5409   -1.5835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3079    1.6760   -0.8593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3074    2.8118   -1.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2867    0.1373   -0.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0163    2.6321   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    1.3088   -0.6102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2115    1.2831   -2.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    1.4260    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.6676   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9022    4.1985   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117    0.6245    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545   -2.0667   -0.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8694    1.6223    0.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4094    0.3283    2.1235 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3103   -3.1103   -1.5193 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4868    1.9291    1.5911 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6127   -4.3546   -0.6843 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3727   -2.9010    1.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9172    2.4499    1.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2138   -3.9793    0.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6822   -0.5045    2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.3021   -0.7902 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7407    1.5599    0.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0156   -2.4262    2.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    0.3221   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228    1.9114   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848   -0.2352    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267    2.7041    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    3.4546   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2561    1.4188   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.8786   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    1.2925   -3.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    0.9452    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8916    2.3887    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -1.3215   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -1.2811   -2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -0.3682   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    4.3847    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    4.3306   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    4.9734   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8212    1.1726    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   -0.3339    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -2.4316   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    2.5609   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    1.2724    2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -2.6806   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632    1.0388    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -4.9684   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -3.2755    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    3.4898    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -3.6297    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5379   -1.4824    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9568   -0.6973    3.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5179    0.0036    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    2.2346   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.6120    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -0.5235    3.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -3.8529   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -1.9785    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -3.2447    3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831    3.7156    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501   -0.6504   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    0.7031   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635   -4.6483   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    1.5455    3.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -5.4466    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7910    3.0346   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -1.1306    4.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -0.5065   -3.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 32  1  0  0  0  0
  5 27  1  0  0  0  0
  5 36  1  0  0  0  0
  6 28  1  0  0  0  0
  6 71  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 78  1  0  0  0  0
 10 33  1  0  0  0  0
 10 79  1  0  0  0  0
 11 34  1  0  0  0  0
 11 80  1  0  0  0  0
 12 37  1  0  0  0  0
 12 81  1  0  0  0  0
 13 38  1  0  0  0  0
 13 82  1  0  0  0  0
 14 39  1  0  0  0  0
 14 83  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  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 25  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 29  1  0  0  0  0
 26 57  1  0  0  0  0
 27 30  1  0  0  0  0
 27 58  1  0  0  0  0
 28 35  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 33  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  1  0  0  0  0
 32 38  1  0  0  0  0
 32 63  1  0  0  0  0
 33 37  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 36 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102022916

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.56
10 -0.68
11 -0.68
12 -0.68
13 -0.68
14 -0.68
17 0.28
18 0.28
2 -0.56
20 0.28
21 0.28
26 0.56
27 0.56
28 0.28
29 0.28
3 -0.56
30 0.28
31 0.28
32 0.28
33 0.28
34 0.28
36 0.28
37 0.28
38 0.28
39 0.28
4 -0.56
5 -0.56
6 -0.68
7 -0.68
71 0.4
72 0.4
75 0.4
78 0.4
79 0.4
8 -0.68
80 0.4
81 0.4
82 0.4
83 0.4
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <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 26 29 31 32 34 rings
6 5 27 30 33 36 37 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0614BF0400000001

> <PUBCHEM_MMFF94_ENERGY>
129.9736

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.11

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18265638553571190177
11488393 25 18267030444359468531
11578080 2 17753629944411779069
12156800 1 15795160200478668506
12160290 23 17972025114064997070
12788726 201 17754444983048421508
133893 2 17609184915093493828
14020679 6 17988371480241786000
14955137 171 17980756039743978482
15463212 79 17970885943073615876
17980427 23 11386369205823418679
20028762 73 18193852659254396315
22956985 138 17897167922615121554
23559900 14 17607810500490843277
238918 7 18262815050096485787
255183 313 18266732661502464560
469060 322 17970051443759702677
5265222 85 18336273392753672420
6523845 18 18411703183978461412
81228 2 17761194914526682373
86090 222 18194148328559794043

> <PUBCHEM_SHAPE_MULTIPOLES>
720.43
10.05
6.08
3.2
2.86
7.48
0.67
-7.47
4.7
-3.66
-0.34
0.72
0.58
2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1498.205

> <PUBCHEM_SHAPE_VOLUME>
406

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
