NMPC 060-(trans)-α-Ambrinol (91748735)
  -OEChem-10072302023D

 36 37  0     1  0  0  0  0  0999 V2000
   -2.4541   -0.1421   -1.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.4871    0.4978 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9832    0.6229    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    1.5580   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -0.9055    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    0.0216   -0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7521   -0.6623    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    1.4132    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -1.0726    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.9190   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.9652   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    0.8487   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6543    1.8170    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.1017    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    0.6515    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    1.5037   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857    2.5600    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -0.7683    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -0.5926    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    1.6085    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    2.1829   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -2.0575    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -1.0516    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780   -2.7976    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.9911   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -2.9388   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    0.1203   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    0.7685   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.8483   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    2.7667    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    1.7097    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    1.8939    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    0.6436   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671    0.0322    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -1.0824    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.0297   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91748735

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.29
2 0.14
26 0.15
36 0.4
5 -0.28
6 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0577F97F00000001

> <PUBCHEM_MMFF94_ENERGY>
31.3317

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411417315139625558
10608611 8 18336542733693501177
10967382 1 18411419539673819392
11031198 65 18411146852437676959
11132069 177 18188771772708305867
11471102 20 18410290290109178123
12423570 1 17750227165817423156
12524768 44 18407758135883324931
12932764 1 17917711301147591249
13380535 220 17903084339038759380
13380535 76 18338510949901746826
13897977 150 18339357582033638185
14817 1 17473843087147512318
15219456 202 18334011679427239779
15775835 57 18130788992188281960
15852999 172 18043786849001184586
16945 1 18411695457126561122
17844478 74 17967823721469310281
17990270 104 18268148652190588018
18186145 218 18272655674796149473
19973954 147 18337394824870912867
20201158 50 18336546027664359419
20511035 2 18335423525530367514
20559304 39 18339927021803885090
20645476 183 17678189393227776070
20645477 70 18342450409959549351
21028194 46 18260828210941062553
21501502 16 18266748990873009137
21947302 44 18334018302066564514
22802520 49 18341065046192550538
22854114 111 18411983567743231233
230 275 18187362138408191058
2334 1 18193277613923911618
23402539 116 18129372855967454084
23419403 2 16536433227142287928
23463225 33 18334859393980554154
23552423 10 18261680246632507299
2748010 2 18194409007288916194
5084963 1 17822293461453752944
528886 8 18410855498819849491
53812653 166 18270682102948029808
7364860 26 18343585118780869306
7832392 63 17910113503848051625
8030462 33 18411989052326888309
81228 2 17402898220351983050

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
4.98
2
1.01
2.67
0.25
-0.33
-0.35
0.13
-1.11
0.13
-0.13
-0.17
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.604

> <PUBCHEM_SHAPE_VOLUME>
162.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
