3033866
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
    1.3035    0.4556    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650    1.2109    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    0.6841   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.0405    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    1.0631   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.8232   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    0.2743   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -1.5881    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    1.0470   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    2.5555   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0769   -1.4150   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464    0.2642   -0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -0.5671   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5178   -1.3205   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -0.8004    1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    2.2949    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.0317    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686    1.0537    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.0964   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -1.5789   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -1.3032    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -0.6339    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -0.0337   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   -2.6706    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    1.9703   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4935    1.3695    0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    2.9920    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    3.0881   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    2.8089   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -2.5073   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930   -1.1535   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -1.0328   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628    0.3881   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343   -1.0409   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -1.1070   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658   -2.3992   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -0.3864    1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -1.8766    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102   -0.3692    2.0165 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  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  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  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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
M  END
>  <PUBCHEM_COMPOUND_CID>
3033866

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
21
14
22
37
16
48
46
39
2
50
26
20
9
27
40
30
18
34
42
24
41
3
4
35
29
47
1
36
19
25
32
17
38
13
31
45
28
12
15
6
11
10
7
49
23
33
8
43
44

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.28
10 0.14
11 0.14
12 -0.29
13 -0.28
14 0.14
15 0.14
2 0.14
24 0.15
3 0.14
33 0.15
4 0.28
5 -0.28
6 -0.28
7 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
3 13 14 15 hydrophobe
4 5 7 9 12 hydrophobe
6 1 2 3 4 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
002E4B0A0000000E

>  <PUBCHEM_MMFF94_ENERGY>
19.8577

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 16081093679301026669
11806522 49 18408321098764034437
12032990 46 18410855447259337556
12596602 18 16917064490534667155
12670546 177 17095530599167661990
13296908 3 18410003313105599861
13464513 79 18343019995452858958
13533116 47 18129096909119652955
13583140 156 14979387353639125955
13675066 3 12031786985040406445
13740256 8 18412827984199603006
13862211 1 18409726236502668842
14123255 352 10807929349675207891
14251764 30 17988653934750667542
14252887 29 18202002127258092956
14350574 20 18411703167046421294
14386348 63 18113901580750633819
14455015 7 18412268328417545351
14576447 43 18335419028768121822
15061688 2 10737295644844010132
15188451 53 16343406402624745143
15477762 27 18409444825438641221
15527383 91 18272097067355273753
15880784 105 18060419157669485539
17834074 16 18260548952489360011
17870717 6 17603586335889018343
17959699 21 11242238650523714391
1813 80 18059307499499832204
193927 3 18271254849658497519
19422 9 18343304730046100440
200 152 18343579668725794561
20112054 13 10663815273784820032
20261772 1 18060131059362717759
20281475 54 18264766567165772880
20388580 30 18333735736131491180
20432913 95 18342739632872502547
20645477 70 18413100671509559551
20871999 31 17458625584273345341
21267235 1 18412831273960006934
212847 35 10735880599101322026
21713013 43 18114176385115457557
221490 88 18189622811550586923
2215653 11 18334283280891445655
22950370 63 18342182141416293556
231179 274 11384119626418193493
23402539 116 17895475813396132828
23557571 272 17531239518183536477
2871803 45 18187359917799426731
4259306 186 18334853892301878687
465052 167 18131917073933522646
5104073 3 18199742566596987664
5207 217 17822304517496060844
5352402 22 17417819400335922246
548570 60 9655573007009067203
6430166 295 10879988055919475386
83771 10 18413669101909919469
94968 8 18410008832201599362
9709674 26 18116431638779421051

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
11.09
1.95
0.93
6.53
0.65
-0.17
-6.58
1.4
-0.76
0.08
0.52
-0.14
0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
605.343

>  <PUBCHEM_SHAPE_VOLUME>
184.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
