NMPC 1131-Hoslundal (15726097)
  -OEChem-12162301403D

 37 39  0     0  0  0  0  0  0999 V2000
    1.1121   -0.7204   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207   -2.3939   -0.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    2.2650    0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1591    3.0821    0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    0.5167   -2.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324    0.8193    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -0.0514    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -0.4573    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    1.0285    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799   -1.3305    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -1.5352   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    1.9373    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    0.3327    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    0.1569    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445    1.6029    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -0.0620   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    0.8484   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8289   -1.3475    0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    0.4764   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    0.4755   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673   -1.7201    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -3.1147    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1028   -0.8086   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -2.5320   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658   -0.7172    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    0.9759    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    2.4198    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    1.8504   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -2.0760    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    2.9286    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2145    0.6724   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4278    1.1831   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -2.7195    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -2.4462    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -3.7902    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -3.7117    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448   -1.0992   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  2  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15726097

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
16
4
14
15
11
6
5
2
13
10
1
12
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.08
11 -0.15
12 0.47
13 0.05
14 0.2
15 -0.14
16 0.03
17 -0.15
18 -0.15
19 0.45
2 -0.36
20 -0.15
21 -0.15
22 0.28
23 -0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.06
32 0.15
33 0.15
37 0.15
4 -0.57
5 -0.57
6 0.09
7 -0.14
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 1 6 8 12 13 15 rings
6 16 17 18 20 21 23 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10

> <PUBCHEM_CONFORMER_ID>
00EFF61100000003

> <PUBCHEM_MMFF94_ENERGY>
79.5607

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18041553643208758669
10366900 7 17846494820593669002
10411042 1 18268433623529439299
10616163 171 18341056224957738318
10835480 77 18337385045621400156
10906281 52 18200890473974276357
11045515 52 18113339713008165236
11680986 33 18199177572081150225
12011746 2 18412820266391331053
12107183 9 17688028613990229802
12236239 1 18040438780697784146
12516196 113 18131347518731719864
12555020 224 18411691089603789767
12760667 363 18272650091670837726
12788726 201 18269828714341926025
13140716 1 18342747346359622313
13167823 11 18409452484024745418
13540713 4 18121768694064153121
13862211 1 18271803501681491270
14347329 18 17532910737498969261
14790565 3 18123479280295622433
15042514 8 18339933631563394465
15099037 51 18411133632644293607
15196674 1 18339364166524386490
15250474 111 18263359201521657026
15880784 105 16271634672154810297
17349148 13 18131632266099080532
17492 89 18123468542787510003
17804303 29 18272937158352070080
17857418 61 18411132507674273762
18222031 100 17418091027427428244
18927931 339 18273224092142725270
200 152 17632573851252058765
20775438 99 16620063482412383503
21236236 1 18272089332019323385
21267235 1 18411993446468789746
221490 88 18193280912389781593
22182313 1 18123454245157561537
22950370 63 18339089275753854122
23402539 116 18131065996383924293
23557571 272 18059583434232318812
23559900 14 18340761641455978024
2748010 2 18124870420645219641
300161 21 18187359944112510406
3004659 81 18259984864839181494
335352 9 18412826885252412789
4214541 1 18410859828637500504
5104073 3 18342741823622224938
5283173 99 18189046517086778636
559249 180 18265893554031780594
59755656 215 18339364054940211342
59755656 520 18260825982881950511
633830 44 15647057087902224588
67856867 119 18334859476587694308
70251023 43 17835512005683188235
9709674 26 18200040512842051014

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
12.54
2.63
0.93
10.05
0.37
0.28
3.79
3.05
-1.86
-0.82
-0.91
-0.1
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
978.518

> <PUBCHEM_SHAPE_VOLUME>
237.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
