NMPC 1013-Epiglobulol (11858788)
  -OEChem-12162302203D

 42 44  0     1  0  0  0  0  0999 V2000
   -1.8255    1.3266    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.2661   -0.6080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4732    0.2248    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929    1.1952   -0.6410 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0471   -0.7234    0.1806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2876   -0.2351   -0.4263 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7473    2.1910    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -2.2538    0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6788    1.2276   -0.0682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3166   -1.2893    0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    2.2936   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.2674    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247   -0.1268   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -2.3840    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -3.0311   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    1.5835   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -0.7727   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466    1.5869   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -0.3851    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -0.3022   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    3.1637   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    2.0845    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -2.6591    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -1.7092   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826   -0.8848    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    3.2804   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    2.2875   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    0.5866    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    0.9431    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.7280    1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -0.1633   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -1.1093   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.6131   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -2.1917    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -3.3757    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -4.0834   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -2.6338   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -3.0099   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.4881   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    0.9544   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236    2.6128   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    1.1653    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11858788

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.09
13 0.09
17 0.1
18 0.1
2 -0.19
3 -0.19
4 -0.19
42 0.4
5 0.09
7 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe
5 5 6 8 10 14 rings
7 2 4 5 6 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
00B4F36400000001

> <PUBCHEM_MMFF94_ENERGY>
59.6064

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18193275195767211447
11086676 242 17975717269552247411
11321824 6 18265879410409225106
11680611 10 18041829731510457328
12423570 1 12108374541104223864
12524768 44 17835811072085729519
13140716 1 18410014355250422161
13172582 1 18335708234121495465
13380535 76 18337667495323117207
13538477 17 18040990739903838992
14251711 518 17617098444071490910
14251745 187 18271247093422425222
15001771 113 17976834399157197457
15076042 46 18266745855631265974
15309172 13 18336272227899714720
15490181 8 18337395911555738965
15775835 57 18113336384049320516
15852999 172 18265882588716399943
15881359 60 17986662886495626479
16752209 62 18336538421340588271
16945 1 18261947574024011051
193761 8 18048599514491356845
20510252 161 18342176721220411128
20588541 1 18338521819999859701
20645476 183 17749115473862797366
20871998 184 18340492269549147958
20905425 154 17980757138764788127
21524375 3 18267012865126579111
22344851 341 17258783616396544762
22802520 49 18200331921919641006
2334 1 18265616661432019749
23388829 49 16613628151822051918
23402539 116 18271515498328403103
23419403 2 14975130293572103655
23493267 7 17170699690964049992
23526113 38 17702389451356292822
23552423 10 16320906305284171943
23559900 14 18341332215804050396
257057 1 17621304067405078134
2748010 2 18412271609714608894
3286 77 16844456101026484643
34934 24 17617377728535473615
427121 178 16838033708059253777
465052 167 17751102351973203809
7364860 26 17695054509933412999
81228 2 18194956568094999723
90525 40 18408328795603917782

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.14
3.1
1.09
2.08
1.13
-0.26
-0.77
-0.03
-1.6
0.41
0.19
0.08
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.169

> <PUBCHEM_SHAPE_VOLUME>
186.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
