11746218
  -OEChem-03262312373D

 42 44  0     1  0  0  0  0  0999 V2000
    0.2647   -2.4499    1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921   -0.7773   -0.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1713    0.6763    0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6385    0.2565   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -1.3400    0.3374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1893   -1.1665    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    0.8613    0.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3658   -0.3237    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    1.7038   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258    2.0117    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.8469   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.3511   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -0.7135   -1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199    0.3663   -1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443    0.8821    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    1.5087    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -0.9283   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495    0.8924    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6845   -2.0057   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -1.3452    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -0.8801    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046    0.0408    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    2.6341   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.3932   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    2.7779   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159    2.5065    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -2.5708   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -2.4061   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042   -0.0902   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    1.1919   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.2570   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -1.1300   -2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -0.1407   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637    1.4155   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -0.0688   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    0.7968    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    1.9485    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239    0.3994    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306    2.3541    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    1.8775    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.7900    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803   -3.1345    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11746218

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
42 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
3 4 14 15 hydrophobe
4 2 3 4 6 rings
6 5 7 8 11 12 13 rings
7 2 3 5 7 8 9 10 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>
00B33BAA00000001

> <PUBCHEM_MMFF94_ENERGY>
60.0442

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.234

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18265915582613132205
10863032 1 16630527362094239572
10948715 1 17702938279088122512
10980938 120 18336551517101880241
11067466 332 17967825907164578273
11132069 177 18337944688164777128
12119455 92 17773863363623274496
12326174 3 18270388408820906222
12382932 28 18410851092378894473
12423570 1 9902953751719090190
12491281 212 17560537165020151401
12524768 44 18340486677622917831
12654215 9 18188480268645543853
12716301 132 17824846634949262986
13172582 1 18334855068985676657
13571099 52 18337099146400450465
14178342 30 18410011065716469025
14817 1 10829096726805795510
15490181 8 18122915488385581821
15775835 57 17967532414816749228
15881359 60 17624698255520886038
161256 15 18268435637378269764
16945 1 18273498987213466925
18186145 218 18411422816770945341
20511035 2 17835232729359974424
20645476 183 17386292120175177542
21524375 3 18197201749595982496
21947302 44 18342464772018788150
22802520 49 18270982166585460214
230 275 18186518774145057742
2334 1 17975976788899214189
23419403 2 17625868007402471582
23493267 7 16733560320463726017
23559900 14 18338248141543975332
25 1 18339935856482995660
2748010 2 18337961215077339927
353137 74 18117574941276360716
528886 8 18341062855764341910
53812653 166 18410584980273029720
7364860 26 18269551637559730850
7832392 63 17916876716172326305
81228 2 17683817874749674035

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.78
2.11
1.38
2.64
0.32
-0.24
-1.55
-0.03
-0.81
0.3
-0.28
0.22
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.105

> <PUBCHEM_SHAPE_VOLUME>
183.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$