3084311
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
   -0.9415   -2.2133   -1.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -1.1803    0.3739 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1813    0.3266    0.5831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0212    0.7331   -0.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7011   -2.0797    0.0927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2733   -0.0795    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639   -1.4548    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -1.3425   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    2.2264   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    1.2427    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.5477   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -3.4901    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    0.8623    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    2.5445   -1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687    2.6349    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.8174    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827   -1.5094    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339    0.4049    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    0.4850   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -0.2323   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    0.4209    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8468   -1.3582    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -2.1019    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -1.0042   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -2.3988   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896    2.8153   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392    2.2718    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.5443   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -1.0501    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618   -4.1282    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659   -3.9786    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -3.4708    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205   -2.7823   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    2.0954   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    3.6276   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    2.2020   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    2.2951    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    3.7307    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    2.3303    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    1.9118   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    1.4564    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    2.8187    0.3732 H   0  0  0  0  0  0  0  0  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  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  6  0  0  0
  5  1  1  6  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>
3084311

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <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>
002F101700000002

>  <PUBCHEM_MMFF94_ENERGY>
43.9507

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18048595919671970540
10967382 1 18194968679997485986
11132069 177 18054509381269762624
12423570 1 15889090718419221027
12730499 353 17901951838284998541
13027679 85 17910399720711380033
13132413 78 17618235339068250653
13140716 1 17907580577145224704
13380535 76 18120649132938130521
13897977 150 18049161068770148517
14181834 199 17325770275475878615
14614273 12 18340209703740388736
14817 1 9217892332979374535
15490181 7 18337110051375402923
15490181 8 18124594176252970809
16945 1 18337676433213227170
17134986 127 18118394051643311612
18186145 218 18197784289032670148
18219364 16 18047483222426413809
193761 8 18193275183251932003
19868273 325 18050286173986436170
20510252 161 18411702118499563665
20588541 1 18196940082776364859
21029758 27 17471860680604203256
21041028 32 17546746192694792635
21061003 4 17471861771294281842
21501502 16 18411703175414777168
21524375 3 18193557774571694159
21639500 275 17687453577666787661
22802520 49 18270417099513790462
2334 1 18411702049927799192
23402539 116 18196645422382281559
23419403 2 15188755485663869131
23557571 272 18124891302528436076
23559900 14 18126856993813487006
238 59 17396388664686041717
25 1 17833840373644505548
2748010 2 18338806597911889844
3060560 45 17976528425776831596
31174 14 17471877809092522929
350125 39 18337121055149979264
353137 74 18335976553623720017
7364860 26 17689428287385302575
81228 2 18266180715139009456
90316 7 17975399528135673704

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.22
3.8
1.03
2.68
1.57
0.11
-3.31
0.42
-1.37
-0.22
-0.45
-0.12
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
658.05

>  <PUBCHEM_SHAPE_VOLUME>
186.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
