4943
  -OEChem-05122417563D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.0014    1.9782   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116    0.6448    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    0.6452    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.0834   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.0829    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6142    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.4783   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -1.4778    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    0.3535    1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    0.3539   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    0.3540   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    0.3540    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -2.1755   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    1.7288    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3371    1.7281    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -2.0441   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -2.0433    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -0.6951    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2521    0.9694    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    0.5801    2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.5845   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.9680   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -0.6952   -1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.6938   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    0.9730   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    0.5777   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.5777    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2510    0.9731    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -0.6937    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -3.2616   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    2.2874   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4943

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 -0.15
16 0.15
17 0.15
2 0.14
3 0.14
30 0.15
31 0.45
4 -0.14
5 -0.14
6 0.08
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 2 9 10 hydrophobe
3 3 11 12 hydrophobe
6 4 5 6 7 8 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000134F00000001

> <PUBCHEM_MMFF94_ENERGY>
36.2884

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334856104077900745
10980938 120 18339081484598640091
11132069 177 18411692201372350736
11206711 2 18193271012712132839
11543360 7 15697709402186595937
12382932 28 18410570703880898370
12423570 1 11957147712189346771
124424 183 17313370215297638009
12491281 212 16702036257006666195
13380535 21 18338813263548581159
13380535 76 18410846668330633059
13538477 17 18041276668766845442
13705890 14 15267340734370058284
14289901 80 15719402770892451889
14897335 6 18340193146388482422
14993402 34 18409166640411952893
15309172 13 18409453587409029195
15310529 11 16732984253637997756
16945 1 18410575088958163140
17846911 113 18340474621575981976
18186145 218 18131635573260717736
193761 8 17689717884140005633
20645476 183 17749398121555795710
20653085 51 16773806899931891883
22802520 49 18058748956409514870
23235685 24 18410859858174731364
2334 1 17978227493216527652
23402539 116 18201995504603418388
23402655 69 18267285566376674253
23463225 33 18260823774593442698
23493267 7 17603875450821115168
23559900 14 18271256006218016972
2748010 2 18123468551129050428
276578 36 18341060631045291770
3071541 236 18263351645967164986
369184 2 15936405658646914308
528886 8 18411418418687407074
53812653 166 18343580767488355866
63268167 104 18341887451262984923
6333449 129 18271803583307098706
7364860 26 18057319479555950702
81228 2 17979070818635402275

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.58
1.68
1.11
0
0.71
0
-1.74
0
0
0
0
-0.18
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.106

> <PUBCHEM_SHAPE_VOLUME>
154.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$