6918391
 OpenBabel05082101313D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.0516    0.7580    0.5039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8130   -0.5231   -0.3696 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6529   -0.0304   -0.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6213   -1.0470   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    1.6120    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1713    1.4253   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040    0.4222    1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131   -1.6197   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371    1.5961   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771   -0.2273   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -1.5780   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008   -1.2255   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -2.5816    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    2.5684   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    0.4507    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -0.2485   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944   -0.2071   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -1.9946   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -1.2543    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.3276    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    2.6789    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.6747   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    2.1358   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    1.3355    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -0.0613    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -0.2305    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723    1.3716    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -0.7114   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -1.5387   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -2.4693   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -2.2130   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -0.9203   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401   -1.3274   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -3.3635    0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7408   -2.6314    1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    3.0999   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    2.9015   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    0.2753    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    1.1934    1.5609 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  6  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  6  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  6  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>
006990F700000006

>  <PUBCHEM_MMFF94_ENERGY>
51.1571

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17687181989699192757
11206711 2 18410857680657941815
12138202 97 18263924332653287116
12423570 1 7835952568086562771
12500047 106 18264765463833931380
12716758 59 18339357466127471896
12730499 353 17687180886326037045
12932764 1 18336838502579498008
13024252 1 16733278884268289209
14577589 140 18043260050061787220
14614273 12 18341615888891646895
14617773 55 17844268399794243025
14648413 74 17252856660665734015
14817 1 12436344166987358755
15852999 172 18127400172934581564
15906896 17 17749960959734436041
16945 1 18333452053451464359
17834072 14 18269258218104454957
20524608 308 18337108951821447228
20525323 117 18059863890858610203
20645476 183 17533524256122487166
20711985 344 18336533993492712371
21296965 67 18193557989631555011
21501502 16 18339927133278317093
21524375 3 17976541611442370429
22802520 49 18194672898906595071
23402539 116 18337938061420344087
23419403 2 17344317160004789825
23493267 7 17316502612488221832
23559900 14 18127969716617928390
2748010 2 18273497875291593710
298252 57 17971747770878850297
3071541 236 18335692789429466712
5845 1 15095088609858040295
69090 78 18337669698778606901
74978 22 18336549326716012564
81228 2 18410860987977892793
8809292 202 18341335492067746022

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.09
2.58
1.26
4.56
0.01
0.42
-1.52
-0.61
-2.12
-0.33
-0.34
0.15
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
616.249

>  <PUBCHEM_SHAPE_VOLUME>
183

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
