NMPC 017-(+)-Ledene (10910653)
  -OEChem-10062318493D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.9028   -0.0723    0.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2418    0.4588    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    1.4116    0.5533 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0825   -0.6111   -0.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4380    2.2605   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -2.1505   -0.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5079   -0.1564   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    0.2625    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500    0.3844   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    2.3776   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557   -2.4587    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.3744    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.1253   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757   -2.9256   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    1.4683    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066   -0.5291    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499    1.9047    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -0.3045   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798    3.2645   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    1.9259   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -2.4460   -1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    0.3225    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    1.0264    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -0.7205    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    0.4988   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -0.5801   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918    1.1636   -1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    2.9161    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    3.0276   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -3.4611    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -2.3824    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -1.6407   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753   -1.2449    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003   -2.7532    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -2.6511   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -4.0014   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    1.8910    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    2.2097   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    0.6124    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10910653

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.19
10 0.14
12 0.14
13 -0.28
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
4 0.23
5 0.09
7 -0.28
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00A67BBD00000001

> <PUBCHEM_MMFF94_ENERGY>
37.9757

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.255

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17258235479458149749
10967382 1 18410576192796302810
11471102 22 18264225624656529027
11578080 2 12902664077931018295
11680611 10 17756119521893116920
11680986 33 18338807796281897906
12696612 119 18052829047944290731
13132413 78 15888853236934818095
13140716 1 18123187067905602272
13172582 1 18337955696107902048
14614273 12 18046332291433995279
14817 1 11324517553455433941
15219456 202 18187928335605100261
15309172 13 18410580620918511425
15775835 57 18131073744299171960
16945 1 18410290345580158868
193761 8 17546449332950184776
19868273 325 17545606651797633822
20510252 161 17694501850959133400
20645476 183 17606418793495050444
20645477 70 18337951182756325639
21061003 4 18050302370529811571
2334 1 18194681699152400038
23388829 49 18125423238042730926
23419403 2 15947323603036981646
23559900 14 13586645466799036631
2748010 2 18264767649624482756
2897 32 17689153830327150900
353137 74 17472406029375502671
5084963 1 17915728791361784354
528862 383 18409449176213800665
7364860 26 18198628743916433026
77492 1 17703784782887738829
81228 2 17473262557686907864
8272917 22 18269849631708317889

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.15
3.16
0.91
0.44
1.34
-0.06
-1.18
0.55
-0.96
-0.14
0.57
-0.05
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.914

> <PUBCHEM_SHAPE_VOLUME>
174.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
