11875005
  -OEChem-03252313273D

 41 44  0     1  0  0  0  0  0999 V2000
   -2.1125   -0.4180    1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -1.9623   -0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    1.0807    0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    1.7475    1.9806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    2.6229   -0.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -2.6411    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    1.5574   -2.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475   -2.3706   -2.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    0.4270    0.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5091   -1.1261    0.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9338    0.7080    1.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7466   -1.6906    0.8198 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2453   -0.6003    1.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.7503    1.0249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6194    1.2559   -1.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1183    1.0893    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055   -1.7960   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -1.5147    1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    1.3002   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511   -2.0701   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266    0.0329    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    1.1581   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    2.4597    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -2.6256    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959   -0.6329    2.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -0.7650    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    1.5896    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    0.8622   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -1.1905   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269   -2.7594   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443    1.4343    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -0.8045   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266    0.5405   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -0.1991    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    2.1213   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.2367   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    1.1275   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    2.4398    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    2.7645   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    3.2577    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    2.9109    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 15  1  0  0  0  0
  5 41  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11875005

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.06
11 0.28
12 0.28
14 0.56
15 0.34
17 0.06
18 0.66
19 0.66
2 -0.43
20 0.66
3 -0.43
31 0.4
4 -0.68
41 0.4
5 -0.68
6 -0.57
7 -0.57
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 16 21 22 23 hydrophobe
5 1 9 10 14 18 rings
5 2 10 12 17 20 rings
5 3 9 14 15 19 rings
5 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00B532BD00000001

> <PUBCHEM_MMFF94_ENERGY>
167.9078

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.592

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17677325013979573266
10948715 1 18189875613236140564
12403814 3 17906446985089046464
12423570 1 8278517096340634921
13027679 85 17625302690652836942
13140716 1 18335693983842189272
13172582 1 17689161526887543842
141345 1 10960418323723771820
14181834 199 18196923384291658334
144361 1 18340466924862686038
14817 1 13324868558225036645
15852999 172 18265590152882981585
15881359 60 17688290700898847307
16945 1 18262508187704919824
20511035 2 18192400105018532072
20691752 17 17532965833302115995
20905425 154 18334297577946101602
22112679 90 16827844894212718140
22889148 1 17839162349351893636
2334 1 18190456267334899784
23419403 2 18126035726101712103
23559900 14 17183341721664830098
238 59 18196064708533697701
2748010 2 18338230591437379720
5845 1 10429754528603875897
84936 31 17488482792128866614

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
3.52
2.93
2
0.65
0.49
0.46
-1.13
-0.39
-0.21
1.06
-0.34
0.35
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.462

> <PUBCHEM_SHAPE_VOLUME>
222.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$