NMPC 724-Carotol (442347)
  -OEChem-12012308513D

 42 43  0     1  0  0  0  0  0999 V2000
    0.5630   -0.2202   -1.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -0.0780   -0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3979    1.2821   -0.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7159    0.1030    0.3591 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7417    2.2742    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    1.5578    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -1.3462    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    1.2174    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310   -0.8352   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    1.8493   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -1.5530   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    0.4586    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -0.6954    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -0.4792    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -2.2902    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -1.2448    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    0.0068    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    2.5173    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    3.2258   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    1.6953   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.9593    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695   -1.3935    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366   -2.2391   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    2.2491    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234    0.8338    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -0.7349   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    2.7855   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    2.0788   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374    1.1588   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -2.5981   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -1.4696   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -0.3778   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    0.9484    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -0.4835    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -1.1998    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5149    0.5042    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -2.4215    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -2.9021    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -2.7307   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520   -2.2178    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746   -1.3719   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -0.5862    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 16  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
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442347

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
5
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
12 -0.29
13 -0.28
16 0.14
2 0.28
32 0.4
33 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
5 2 3 4 5 6 rings
7 2 3 7 8 11 12 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>
0006BFEB00000006

> <PUBCHEM_MMFF94_ENERGY>
61.2759

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 10087640424796047765
10967382 1 18339361988728145050
11086676 242 18338817644499138841
11132069 177 18341050722661156890
11769659 78 18261109617383088322
12011746 2 18343585118327240854
12138202 97 17534894187360023253
12251169 10 18273215317513827298
12382932 28 18128821841416528976
13024252 1 16371013936089510953
13132413 78 18413392016284316273
13140716 1 18122618616141279258
13571099 22 18262517117131825451
14817 1 11300606049042903285
15309172 13 16845283913386716502
15375462 189 18334301928900960202
15375462 478 17988923387912910179
15536298 74 18200595916199991784
161256 15 18334852848566653860
16945 1 18196934585366061937
19010151 120 18411421713027498169
200 152 18131055044296135591
20559304 39 18342462585669431434
20645477 70 18263638623366570379
20653085 51 9006764415219781872
20871998 184 18129938966863519318
20871998 22 18341900649560673350
21267235 1 18340779211924566586
21296965 67 18335134280503877843
21501502 16 18411427214770236976
21501925 9 18342455962808768547
22445834 79 18412827984020320018
22721475 48 18408609158083722546
2334 1 17833833046620371466
23388829 49 18343017808902963991
23402539 116 17917703613557097223
23419403 2 17914864687187187425
23463225 33 18412548708035008394
2748010 2 18123468267967157654
3286 77 17703503380698528329
53812654 25 18060137690870973279
63268167 104 18337674238537706057
7364860 26 18199187467701429432
83771 10 18408602552619089730

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.67
2.32
1.05
0.28
0.28
0.25
-2.95
-1.11
-0.32
0.07
0.2
0.28
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.604

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
