NMPC 1129-hinesol (10878761)
  -OEChem-12162301403D

 42 43  0     1  0  0  0  0  0999 V2000
    2.8033    1.2883    0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679    0.0075   -0.3997 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3194   -0.2038    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582   -0.4308   -0.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1840    0.1885   -1.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -1.2355   -0.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2917    0.4382   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    1.2774    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.0799    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -1.2833    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250   -0.0373    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1442   -2.6000   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755    1.2214    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984    2.6295   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -0.2510   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -0.9290    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.0477    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    0.6673    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.4832   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.9922   -2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -0.7139   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772   -1.1105   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.1560   -2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616    1.5014   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -1.3754    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -2.1666    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    0.0256    1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -0.1184    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789   -2.6328   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -2.8742    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953   -3.3848   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    2.1432    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    2.8658   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    2.6694    0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960    3.4354    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -0.0460    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127   -1.2666   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.4612   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.7171    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -0.7016    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -1.9995    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    1.5023    1.2816 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 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>
10878761

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
3
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
13 -0.29
14 0.14
2 0.14
32 0.15
42 0.4
8 -0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 15 16 hydrophobe
5 2 3 4 5 7 rings
6 2 6 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00A5FF2900000001

> <PUBCHEM_MMFF94_ENERGY>
44.974

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 15338845248010011469
11132069 177 17988917881738450065
11578080 2 17751900648585922381
12119455 92 16988844938927751661
12251169 10 18341893017266397960
12382932 28 18411422816997772691
12633257 1 18131069324777643042
12932764 1 18187353333988945834
13024252 1 12396298119568551871
13172582 1 18340217370388699055
13538477 17 18188503469979541191
13581323 91 18410295795872298678
14787075 74 17468193792119242928
15076042 46 18263079920665949123
15219456 202 17560532702438302662
15375462 189 17968100862296524690
15375462 478 18040443174385946499
15653759 3 18131634465501884346
15669948 3 18410572911562874342
15775835 57 18337959999596288224
16945 1 18340760468676269678
17804303 29 18267311936821827862
18175812 5 17703795841995976908
18186145 218 13973962112609653928
19049666 15 17771075890671004590
19422 9 17822295622286591634
200 152 14923941258519745536
20361792 2 16443062807127904222
20510252 161 18272094842335542929
20645464 45 17704081680944342351
20653085 51 12607405515747582627
20871998 184 18411705365837561695
21421861 104 17184758429306141195
21486144 27 16917060066728485824
21524375 3 17760350111887789885
22112679 90 18263939893530647805
22445834 79 17967814933507377842
232386 152 18262530306712667055
23388829 49 17265802292858439197
23402539 116 18201712960358939431
23419403 2 16839897543772664837
23493267 7 17917437497161722106
23557571 272 17845946190435576879
23559900 14 18199478683806256102
23598294 1 18409728452230539968
25 1 14979679866439142044
27216 239 16772365504623034298
2748010 2 18124056550064913375
4072396 5 18336270051142183875
474 4 17242469445427327156
53812654 25 18335711588896830303
5706482 22 18267572512571669419
7364860 26 17695636147569269983
77492 1 17822584870753109975
81228 2 17842815961929729999
84936 31 14491913487360006334
90316 7 18335702719705591561

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.82
2.04
1.38
2.86
0.1
-0.16
-0.37
2.06
-1.35
-0.12
0.56
-0.12
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.13

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
