NMPC 677-bicyclosesquiphellandrene (521496)
  -OEChem-12012308273D

 39 40  0     1  0  0  0  0  0999 V2000
   -0.3589   -0.9853    0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2270    0.7719   -0.6313 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4892   -2.1079   -0.2260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1889    0.3466   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -0.3798   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431   -1.6655   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435   -1.4144    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382    1.3269    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709   -0.2394    0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    1.1357   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -3.4029    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.8475   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    1.7197    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    2.5174    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    1.5295   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.8355    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    1.5723   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -2.3375   -1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509   -0.1207   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.5860   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -2.4528   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -1.5316    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -2.1679    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532   -1.8857   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    0.5699    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    0.1651    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074   -0.5964    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    2.0557   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -3.8349    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -4.1571    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -3.2275    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    0.8458    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195    2.2928    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    2.3432   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    2.2236    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    2.9865    1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972    3.2847    0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530    1.3128   -0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035    2.3187   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 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>
521496

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
14
5
8
15
2
6
12
13
3
7
11
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 -0.15
12 -0.14
15 -0.3
2 0.14
28 0.15
38 0.15
39 0.15
4 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0007F51800000001

> <PUBCHEM_MMFF94_ENERGY>
26.9303

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409445847630178399
12326174 3 17988364771592040324
12423570 1 17829913253175450608
12654215 9 18337670793752434020
12716301 132 18265047119051738064
13140716 1 18409174281137777499
13380535 76 18269550697082738150
13464514 151 18270401572806432896
14617773 55 17260472465987783322
14761567 1 18048338663910360102
14790565 3 12936730714667138090
14817 1 11059454484443854326
15001771 113 17256252544755690134
15219456 202 18410296916853559621
15279308 132 18337682991802400470
15490181 7 18411419557044034247
15852999 172 17823391899719591375
16945 1 17972333818928668543
18186145 218 18272384060948241060
19049666 15 18264209106502770233
20511035 2 18261399948397993918
20645477 70 18129372723055401757
20871998 184 17903925796093768251
21029758 11 17760920745410869191
21041028 32 17330852222841324777
21501502 16 18411129264304013255
21524375 3 18198623430910200950
21947302 44 18342736295282168621
220403 375 18055055808209462112
2334 1 18337680818153420279
23402539 116 17837483425230129087
23419403 2 16764849286348909844
23493267 7 17168445812343703152
23526113 38 18198637540146670758
25 1 18272940435502040836
2748010 2 18335434486007228199
2803657 2 17621613712972043608
305870 269 18335975432732292330
495365 180 18268128891346817413
5255222 1 18262806159624627511
53812653 166 18409172073487455940
7364860 26 18267016163745832467
81228 2 17474660028228280915

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.55
3.16
1.05
2.02
1.85
-0.01
-2.73
-0.3
-1.25
0.81
-0.14
-0.18
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.018

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
