NMPC 569-Alloaromadendrene oxide (91753455)
  -OEChem-12012304033D

 40 43  0     1  0  0  0  0  0999 V2000
    3.1238    0.9891    0.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    0.1292   -0.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3107    1.5989   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3322    0.6331    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -0.7586   -0.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0062   -0.2740    0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7941    0.8924   -0.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2873    2.3081    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -2.1589   -0.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1059    2.2385   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -1.5695    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794   -2.6062    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.6964   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    0.2927    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    0.7312   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -3.1424   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219   -0.1157   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    2.2568   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -0.8871   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    0.0233    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    1.9713    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    3.3634    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -2.1137    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    2.5115   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    3.0012    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -1.4952    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.8652   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -3.6195    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449   -2.5878    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.2926   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231    1.4806   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    0.0548    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -0.5777    1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    1.1314    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    1.0110   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3110    1.4853    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2518   -0.2316   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -3.2712   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -2.7936   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064   -4.1250   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  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 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 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
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91753455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 0.09
13 -0.05
14 0.09
15 0.09
17 0.1
18 0.1
2 -0.19
3 -0.19
30 0.1
31 0.1
4 -0.19
5 0.09
6 0.09
7 -0.04
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 4 14 15 hydrophobe
5 5 6 9 11 12 rings
7 2 3 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
05780BEF00000001

> <PUBCHEM_MMFF94_ENERGY>
51.8487

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17258232185281699629
10967382 1 18409725127825619247
10980938 120 18338518526145123789
12423570 1 17626410152186229366
12491281 212 16701479921187147920
12524768 44 16827264845894362095
12696612 119 17834114143465613947
13140716 1 18193554703739019768
13172582 1 18410007762691699080
14617773 55 17622455251741836875
14648413 74 17831017918722024041
14817 1 17902826237216428439
15001771 113 17255689019239545901
15309172 13 18410864260669372649
15490181 7 18336823194809867140
15775835 57 18410291423590407589
16945 1 18113628884254604745
17990270 104 17832986040346160451
193761 8 17689997160051594117
20511035 2 16977288852402446861
20645476 183 17532390818674543348
20645477 70 18265043631981294909
21501502 16 18048598123317656589
21524375 3 18410011035303687302
22112679 90 17772440505002544935
22802520 49 18129678498846173054
2334 1 18337670943981187790
23388829 49 18051952745888285135
23419403 2 17044086606320621042
23557571 272 17699283580005022440
23558518 356 17905039609846751333
241688 4 16249120689738708648
257057 1 17252569193713916211
2748010 2 18192425269226930276
3060560 45 18410851053787317101
430814 3 18059870423683046747
528862 383 18261948548896892411
568465 68 18190480400508314169
576247 118 17115265493189091763
589210 1 17691125263419077805
7364860 26 18052819143733940415
81228 2 17905609161228203610
8272917 22 18267308634429755597

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.06
3.17
1.12
0.98
1.89
0.14
-1.77
-0.04
-0.64
-0.32
0.22
0.32
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.277

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
