NMPC 661-Beta-elemene (6918391)
  -OEChem-12012307123D

 39 39  0     1  0  0  0  0  0999 V2000
   -1.1243   -0.8292   -0.4532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7580    0.4430    0.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6965   -0.2462    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7015    0.8866    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0839   -1.9407   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -1.4940   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -0.5541   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.6082    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -1.3450   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.2012    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    1.6815    0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.1910    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    2.5289   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821   -1.7189    1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.5877   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108    0.2011    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -0.5125    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9328    1.7414    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    1.2236   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -2.8207   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -2.2889    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -2.3160   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -1.3255   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.1150   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553   -0.1082   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -1.4847   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -1.4231   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.9785    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    1.4825    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466    2.6812    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.8538    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154   -0.8215    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0383    0.5286    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    3.3583   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    2.5074   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -2.0806    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674   -1.6755    2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5338    0.9087   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    0.5955   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  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  6  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
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  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
 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>
6918391

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 -0.28
11 0.14
12 0.14
13 -0.3
14 -0.3
15 -0.3
2 0.14
27 0.15
3 0.14
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
8 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
006990F700000001

> <PUBCHEM_MMFF94_ENERGY>
42.9749

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18201723912414904342
11132069 177 18412268324133036881
11206711 2 18342447166758041964
11680986 33 18126568903706048490
12186901 62 18199210462919155844
12423570 1 16621783766789541575
12932764 1 17632294597100702190
13024252 1 12901536910829071799
13140716 1 17908418405032113082
13380535 21 18269850721822876458
13380535 76 18267578022798497203
13380536 127 18260551138664545906
13538477 17 18186803556489419688
13764800 53 18201159866706791369
14289901 80 16009022934537416508
14614273 12 18337941303635492061
14787075 74 16885562580513508298
14817 1 9605861603820754725
15219456 202 17917718963606624294
15490181 7 17830172407581631259
15775835 57 18200876162684349168
16945 1 18201724019293363671
17844478 74 18341057409809341554
19010151 120 16733265771538111567
19422 9 18113339726024286034
200 152 15213289872404233730
20510252 161 18272653484584212704
20511035 2 18055063264373259118
20525323 117 18271515464137189998
20602899 9 15984812697779501269
20871998 184 18343586256604298461
21296965 12 18271241595479008597
21486144 27 16773519966362938754
21501502 16 18339925892138146611
21524375 3 18054501401051695325
22802520 49 17987810596536470598
2306618 200 17531508932717869764
2334 1 18341049627513314878
23402539 116 18198324324987433926
23419403 2 15334003153794635623
23598294 1 18408605876871172472
2748010 2 18271250400236000254
53812653 217 17917699206509149663
53812653 8 18336835307013118454
7097593 13 17751347396837057538
81228 2 18269547398263161114

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.54
2.29
1.33
4.95
0.48
-0.27
0.65
1.66
-2.05
-0.06
-0.07
-0.05
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.807

> <PUBCHEM_SHAPE_VOLUME>
183.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
