NMPC 576-alpha-Cadinol (10398656)
  -OEChem-12012304073D

 42 43  0     1  0  0  0  0  0999 V2000
   -0.5475   -3.2510    0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -0.8880    0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0743    0.4126   -0.2419 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2944    0.5808    0.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1008   -2.1482    0.0205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1696   -0.6715    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9519    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -0.9875   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817    1.8051   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    1.6045   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    0.1863    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656   -2.5288   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286    1.5113    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545    1.9500    0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    1.6491   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    2.7272    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -0.8009    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.3033   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993    0.6968    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -0.6102    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.8090   -0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -2.8183    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -1.9343    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.9251   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197   -0.9804   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    2.7205    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    2.5975   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -0.0015    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.2319   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -1.7327   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -3.4201   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -2.7997   -1.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -3.0299    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    1.2157    0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004    2.9348    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    1.8843    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.8545   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    2.5726   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    1.5235   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    3.6545    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    2.6830    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    2.7849   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  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  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  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 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  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>
10398656

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
27 0.15
3 0.14
33 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
009EABC000000001

> <PUBCHEM_MMFF94_ENERGY>
39.8682

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339075965323026148
10967382 1 18410007749680105673
12524768 44 17479164268143583439
12696612 119 18120935005956116499
13140716 1 18338232652837085337
13380535 76 18339635754333420434
13538477 17 17827071011554959724
14181834 199 18121488064599946429
14614273 12 17972577047211052492
14648413 74 18193840336475908617
15042514 8 18048877690933086842
15490181 7 18341050817092401976
15490181 8 18409731755092292087
15775835 57 18342739649730800249
16945 1 18192155021046609992
17990270 104 18124312697202890715
193761 8 18410290302640996523
19868273 325 17473825503334890126
20510252 161 18199189666593043729
20511035 2 18409728448115141378
20559304 39 17980764844099920073
20645476 183 17533504692498916284
20671657 1 18125445207043465253
20871998 184 17838343234563868454
21501502 16 18338795603122653209
21524375 3 18412260661774100592
21731228 192 18412543219156702568
22802520 49 17982754135854871582
2334 1 18410572902951873169
23402539 116 17840857796250334199
23419403 2 16738018720008364918
23552423 10 18265332807433407853
23557571 272 17548428458655489188
23558518 356 18408322206886825747
2748010 2 18408888425352355981
305870 269 18409442562106985824
3071541 158 17831303800287662365
350125 39 18409453561491629713
53812653 8 18263932205254610829
5939293 188 17979629044240283864
7364860 26 18126566721508948484
7832392 63 17765147277009035665
81228 2 17836088144731316545

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.52
3.61
1.02
1.12
1.38
-0.32
-3.98
0.41
-0.09
-0.01
-0.55
0.13
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.934

> <PUBCHEM_SHAPE_VOLUME>
188

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
