NMPC 957-Dehydrocostus Lactone (73174)
  -OEChem-12012313113D

 35 37  0     1  0  0  0  0  0999 V2000
    1.4531    1.4432    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    1.6568    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    0.7200    0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7569   -0.4530    0.8425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5158    0.3608   -0.1806 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2234   -0.8818    0.3589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1059    0.2540    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945    1.7048   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    1.4172    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -2.1719   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -1.5858   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   -2.6211    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.4957    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    0.9761    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    2.6860   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6097   -1.7550   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -1.2545   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    1.2020    1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -0.8944    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    0.2836   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -0.9619    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    0.6515    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -0.4072    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    2.2791    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641    1.1373   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -2.9926   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -2.0594   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -2.9217    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756   -3.5381   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    2.8894   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    3.3184   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -1.0622   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -2.6058   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -2.3366   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -0.8198   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73174

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
11 -0.28
12 0.14
13 -0.12
14 0.71
15 -0.3
16 -0.3
17 -0.3
2 -0.57
3 0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.14
5 0.28
6 0.14
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00011DD600000001

> <PUBCHEM_MMFF94_ENERGY>
41.2558

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18263363603282671888
10967382 1 18338800013626661920
11132069 177 18343015588642151610
12403814 3 18408606967898373673
13140716 1 18411422803896528346
13221675 6 18335988562458021682
13380535 76 18338797801871745147
13897977 150 18120656825483215385
14614273 12 18411415124684828855
15196674 1 18411420617784567595
15309172 13 18269001899146894585
15442244 35 18410852149368116954
15490181 7 18265329512797989359
15775835 57 18341058483535139960
16945 1 18267299837629650203
18186145 218 18202008703043031232
19868273 325 18263923400719308085
20510252 161 18272374225515104251
20525323 117 18338231669183780321
20871998 184 18408330977600284865
21501502 16 18341330071787337350
21524375 3 18265336114336926683
2334 1 18339644563121466474
23388829 49 17978511158774168053
23402539 116 18127120007923402991
23419403 2 17056076918492468969
23463225 33 18336266743437389898
23559900 14 18130225953227847366
238 59 17105619503332535381
25 1 17542501635266642565
2748010 2 18410016558525978990
353137 74 18265038296904192019
69090 78 18411415068966421953
81228 2 18194953269702411371
90525 40 18337393729633179287
9709674 26 18342180015940719214

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.49
2.86
0.91
3.23
0.21
0.05
-1.09
-0.26
-0.65
0.75
-0.6
0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.293

> <PUBCHEM_SHAPE_VOLUME>
188.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
