NMPC 089-1H-Indene-1-methanol, alpha.-methyl-, acetate (539704)
  -OEChem-10072302113D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.5762    0.2581    0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6184    0.9491   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -1.2283   -0.7206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3611   -0.5513   -0.8316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1330   -0.2538   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -2.0269    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.5036    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -1.6124    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.5636   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486    0.7550   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    0.2537    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    1.5245   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    1.2764    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.9616    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    1.7615    1.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -1.8800   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    0.0946   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -2.8557    0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -2.0194    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -1.9595    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -1.1417   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -2.4041   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.9471   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    0.0660    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    2.3239   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    1.8873    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097    2.4711    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    1.0914    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    2.3216    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
539704

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
28
21
27
1
25
14
17
30
12
29
6
16
3
15
5
24
13
10
7
23
18
20
19
9
26
22
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.06
18 0.15
19 0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
3 0.28
4 0.28
5 -0.14
6 -0.29
7 0.03
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 3 5 6 7 8 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00083C3800000002

> <PUBCHEM_MMFF94_ENERGY>
38.2417

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.309

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18335984155752692210
10498660 4 17417250918992566641
11221954 11 17628347483258912840
11471102 22 16950270806866009644
11640471 11 18410851049407953273
12491281 212 18341899631732207648
12633257 1 15719112448436430133
13538477 17 18343007892203311735
13693222 7 18341333310081954217
13764800 53 18131080341827621323
13839132 238 17989490718643263844
15309172 13 17458337593778531390
15490181 8 18188494687035690846
15775835 57 18410571794723723272
16945 1 17385713695407330382
17357990 137 18128543652142586209
17834072 14 13552040017693160347
19837323 101 18200605824547359078
20361792 2 10519989244429425705
20510252 161 17612035180277746330
20671657 1 18199193884044985415
21524375 3 18411140250893523590
21713013 43 13614229400214290973
21731516 1 7997675490030838937
22802520 49 16629980857533560860
230 275 18337679611246413545
23402539 116 17915727880918356398
23557571 272 17273972626346685535
276578 36 18335713714721109872
305870 269 18335137579249920130
430814 3 18408889537706674582
568465 68 15719382945713687048
7364860 26 18199186183274281214
77492 1 18336534006087684814

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.41
2.03
1.44
1.61
0.25
0.14
-3.23
0.36
0.55
0.37
-0.03
-0.14
-1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.687

> <PUBCHEM_SHAPE_VOLUME>
165.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
