NMPC 1559-trans-Sesquisabinene hydrate (6428444)
  -OEChem-12162311373D

 42 43  0     1  0  0  0  0  0999 V2000
   -3.2835    2.1534    0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -0.3008   -0.0971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5653    0.5850    0.7757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2831    1.1072    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    0.7860    0.1102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5428   -0.6538   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -1.4115    0.5288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6678    0.3897   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -0.0735    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -2.0363   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -2.4948    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.0803   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433   -0.4633    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.6983    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    1.1475    1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    1.6471   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    0.4448    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    1.8370   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395    1.2796    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -1.6490   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -0.6083   -2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -1.0405    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395    1.2627   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    0.0063   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9551    0.0840    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -1.1402    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    0.2021    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -2.4611   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -2.8837    0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -3.0317    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -3.2431    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -2.0799    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    2.2694   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756   -0.3090   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179   -1.6532   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -1.0648    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743    0.4421    2.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    1.2518    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    2.1159    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    1.8250   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    1.2680   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    2.6061   -0.7716 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  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  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
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  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>
6428444

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
26
43
5
29
39
16
30
15
40
47
44
36
37
6
28
35
46
27
18
22
41
38
7
12
32
24
42
9
48
14
31
25
45
2
11
4
13
10
19
23
17
33
21
20
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
17 0.1
18 0.1
19 0.1
2 -0.19
3 -0.19
33 0.4
36 0.15
4 -0.2
5 0.38
6 0.09
7 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
3 14 15 16 hydrophobe
4 7 10 12 13 hydrophobe
6 2 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0062171C00000001

> <PUBCHEM_MMFF94_ENERGY>
36.5553

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18261401069732526779
11543360 7 15410606030059623216
11715629 250 18201716219754060516
11725454 13 16010401657483512687
12006461 19 11241972555724462044
12173636 292 18413106160641384999
122479 349 18410576197423735434
12403814 3 17530960336761409943
12491281 212 17632584816208730563
12892183 10 14996279215291069388
13544592 271 18271803579381208370
13583140 156 16660353814063110576
13764800 53 18338810016969686226
14250199 8 18058173817206915238
14787075 74 18340492261344283355
15342168 16 18261684721930680669
15375462 478 14851603275889473702
15775835 57 17918272060984027316
16945 1 17988346114407138987
18186145 218 18263646177739017798
19765921 60 18340760460076000163
20374829 77 9871752373402537920
21524375 3 18411132524564135410
22079108 93 18411706495619611195
23419403 2 17324622866478624623
23500284 214 18410856581473419882
23557571 272 18197515119163818366
23559900 14 18262809440848253438
25 1 18341050731335402870
2748010 2 18268167468679955070
4340502 62 18260272911152642171
474 4 18409731742318134132
6333272 397 18261399957093040130
633830 44 18340491036903921197
7364860 26 18053382089651480846
81228 2 17824562969397326035
90316 7 16225768510390076845
9981440 41 18200296836616981138

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.35
2.16
1.27
4.17
0.69
0.14
-4.29
-0.98
0
-0.24
0.13
0.03
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.33

> <PUBCHEM_SHAPE_VOLUME>
194

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
