NMPC 454-5-O-methylhoslundin (15726099)
  -OEChem-11112300503D

 51 54  0     0  0  0  0  0  0999 V2000
    2.8799    0.7995    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -1.9128    0.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    2.8269    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6750    0.3631    1.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -2.9184    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8846   -0.2157   -1.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    0.0420   -1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    0.4436    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -0.6030    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -0.7068    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.6391    0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    1.6881    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156    0.3511    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    1.7876    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -1.7976    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880   -0.3236    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290   -1.5718    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907    0.1230   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228    0.4512    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298   -0.0388   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516    0.0094   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    0.1342    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -0.9936   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493    1.1867    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -2.6418   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9545    0.0432    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383    3.2076   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3434   -0.7248   -0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.4554    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    0.4996   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0639   -1.6027   -1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.7575   -0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -2.4464    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    0.6118    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -1.9502   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    1.9465    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -3.6898   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -2.2674   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -2.5922   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -0.0429    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2529    0.9393    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1192   -0.8281    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739    2.7099   -2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094    4.2887   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    2.9743   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0025   -1.4666   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129    2.4080    0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9186    0.7092   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1128   -2.0938   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7279   -1.7286   -2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337   -2.0896   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 15  2  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 23 35  1  0  0  0  0
 24 29  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15726099

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.16
10 0.08
11 0.08
12 0.08
13 -0.01
14 -0.15
15 0.47
16 0.05
17 -0.14
18 0.54
19 -0.07
2 -0.36
20 0.03
21 0.09
22 -0.06
23 -0.15
24 -0.15
25 0.28
26 0.14
27 0.28
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.28
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.15
46 0.15
47 0.15
48 0.15
5 -0.57
6 -0.36
7 -0.57
8 0.03
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 1 9 11 15 16 17 rings
6 20 23 24 28 29 30 rings
6 4 13 18 19 21 22 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00EFF61300000001

> <PUBCHEM_MMFF94_ENERGY>
124.3876

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.873

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749110028493326920
10050765 1 18047473318357988128
10076449 9 18113343041823408443
10299344 5 17561084709078700198
10670039 82 17969236555805066644
11135926 11 18408600353359132911
11315181 36 17346599690441249129
11524674 6 12895068530999292701
11991303 11 17677063442161933226
12107698 1 15068624902649786622
12236239 1 17846780710680533321
12516196 113 18273495680537386440
12838862 33 18336813256345260624
13140716 1 18192720152980724016
13533116 47 18187641354955278354
13911987 19 18187916271094772255
13914758 101 13623526844699824020
14394314 77 18341899558955933369
14840074 17 18411981364472403364
15183329 4 18342455937704018646
15276724 80 18411978031920764182
15297060 5 17203614783413924691
15575132 122 18336261245647181652
15849732 13 18334862731233440255
16087824 20 18336828590365431525
18608769 82 18335424603113647370
18681886 176 17417802976317684963
21236236 1 18337675208942462681
21267235 1 18410019827027811392
21521721 280 18341897420098448200
21792961 116 17603584097947098890
22122407 14 14924239200891732548
22311459 1 18408604768943611704
23198884 109 17346884446577840522
23516275 137 16486157040440974454
23522609 53 17844555316859450552
23559900 14 18270675498016484712
23569914 152 17114640936034711271
23569943 247 17914906327275592838
23576562 1 17969778769118157005
24771293 8 18271240625418468608
25019877 29 18272938219625964878
2747138 104 18261126178787687616
283562 15 18336547101675429881
335352 9 18410577313814448252
350125 39 18410014295326770688
4258327 124 16951429757247776734
4325135 7 18060702784393071892
4340502 62 16443063898703784194
484989 97 18119525686091532563
497634 4 17775004561570674593
5104073 3 18116152156662261576
5265222 85 15410604939327665660
57527295 17 17750212774516059897
5969126 39 18335698325975387381
59755656 215 18408323268429348766

> <PUBCHEM_SHAPE_MULTIPOLES>
596.88
18.74
2.45
1.28
16.29
0.23
-0.18
0
-2.18
-0.13
-0.43
-2.4
-0.02
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1319.451

> <PUBCHEM_SHAPE_VOLUME>
318.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
