NMPC 1152-Isocaryophyllene (5281522)
  -OEChem-12162301503D

 39 40  0     1  0  0  0  0  0999 V2000
    2.2121    0.7761   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.5655   -0.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0343   -0.8614    0.4408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3336   -0.7527   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    1.5472    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    1.3113    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5733    1.5235   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -2.0316    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    1.1264    1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.9254   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309    1.0713    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942   -1.4688   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -3.2116    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992   -0.0697   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    2.4001   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    0.5741   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372   -0.8484    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -1.2129    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -1.1277   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    2.5520    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    1.6157    1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    1.2158    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    2.3741    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095    0.7817    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    1.1262   -2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    2.5847   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.4568   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    1.8375    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    0.1671    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -1.3025   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819   -2.9205   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -1.6008    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -2.1272   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -3.3074    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -4.1123    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607   -0.0029   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    3.0286   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.9240    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    2.2938   -1.2605 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 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
 15 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>
5281522

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 0.14
11 -0.28
12 0.14
13 -0.3
14 -0.29
15 0.14
3 0.12
34 0.15
35 0.15
36 0.15
8 -0.25
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 6 7 hydrophobe
4 1 2 3 4 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005096F200000003

> <PUBCHEM_MMFF94_ENERGY>
33.9257

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265335006061063548
11206711 2 18269839881399300637
13140716 1 18340489967314665874
14181834 199 17978779117594072573
14614273 12 18336536179631215445
14817 1 10059624701064050515
15279307 12 18269847427820324385
15775835 57 18411707573234649365
16945 1 18121501525016765822
18186145 218 18201728335883390544
20510252 161 18197497530871281962
20511035 2 18054490436126951567
20645476 183 18187654664309426278
21130352 189 17397824583964064567
21524375 3 18412548703882725759
22344851 341 18412257307563222986
22802520 49 17845395343410007974
2334 1 18412547634382835674
23402539 116 17910940658730712070
23419403 2 14688600866039926890
23559900 14 18131355181696966532
2748010 2 18341338828877396858
2897 32 18339359665140255847
305870 269 18335411340502219138
353137 74 18340484572904358947
53812653 8 18190749828190936022
63268167 104 18049727312878966459
7364860 26 18054221034086785410
81228 2 17981055420011662618
8809292 202 18125438872008518594

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.41
3.09
1.12
0.1
1.75
-0.05
-2.49
-0.75
0.58
0.19
-0.35
-0.33
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.106

> <PUBCHEM_SHAPE_VOLUME>
181.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
