NMPC 960-d-Elemene (156582221)
  -OEChem-12012313123D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.1384   -0.8507   -0.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5933    0.5174    0.4812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8732    0.7519    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -1.9855    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -0.4639    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -1.6927    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067   -0.8997   -1.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181    1.7141    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2321   -0.2228    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270   -1.1122    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161    2.1038    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227    0.6976    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    0.3585   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    2.3920   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052   -1.3077   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    0.4745    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    1.5715    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    1.0643   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -2.9151   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -2.1984    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -2.5434    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -0.7249   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -0.1475   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -1.8866   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716   -1.1746    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -1.1409    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.3660    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    2.2253    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    3.0610    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8188    0.7134    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    0.3517    2.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    1.7346    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    0.4040   -1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456   -0.2629   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    1.3773   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    3.2528   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    2.1372   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -1.4872    0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -1.3050   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
156582221

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
10
7
9
4
8
6
5
11
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.29
11 0.14
14 -0.3
15 -0.3
2 0.14
21 0.15
26 0.15
3 0.14
36 0.15
37 0.15
38 0.15
39 0.15
4 0.14
5 -0.28
6 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
3 9 12 13 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0955414D00000003

> <PUBCHEM_MMFF94_ENERGY>
37.8615

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18338799021536877854
11132069 177 18411139112864509225
11206711 2 18410291414995087948
12186901 62 18200049364421072860
12423570 1 17775292698131195775
13024252 1 18114176458283011711
13380535 21 18268438923122956426
13764800 53 18200876175495417953
14178342 30 18339634543242600040
14614273 12 18262223435351728997
14897335 6 18265889155579113568
15219456 202 17703791410185735368
15490181 7 17756706334679397299
15775835 57 18267593411608472040
16945 1 18341338889038853971
17844478 74 18340772623360026794
17846911 113 18336255855579367010
18186145 218 17846506898394905944
193761 8 18120650232376282139
20510252 161 18343300383639255304
20511035 2 17837470982604182398
20525323 117 18341323431477741002
20871998 184 18202283602134609567
21041028 32 18124050167801553443
21501502 16 18265333910781391986
21524375 3 18123747560810195066
22802520 49 17986962855807222526
22959321 45 18263096443442255081
2306618 200 17458890587781346628
2334 1 18337390435557046994
23388829 49 18337957891126041673
23402539 116 18267851938569840358
23419403 2 16463846046720904454
23559900 14 18201158725538070926
2748010 2 18266743480493369206
353137 74 18334564750671225555
449060 23 18130510841563997927
53655031 270 18409732872100202859
537710 114 18188494712504314263
53812653 217 18130776841915946367
53812653 8 18334581265110596430
57177213 63 18187369796403769994
6333449 129 18342452608560804952
81228 2 18409733992632863160
9999458 23 17465963570115816243

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.59
2.36
1.2
3.44
0.75
-0.31
0.14
0.18
-1.82
0.08
0.23
0.22
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.81

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
