73581
  -OEChem-04162419193D

 41 44  0     1  0  0  0  0  0999 V2000
    0.2655   -0.8708    2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    2.0995   -0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -2.6047    0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    1.2514    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -0.7385   -2.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    0.6624    2.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -3.4337   -1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    1.0391   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.3685    0.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0279    0.3027    0.5053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3297    0.8309    0.2220 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8741    1.7789    0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5220    1.9430   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -1.3812    1.3025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4406   -1.2676   -1.0429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6807    0.6312   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -0.1259   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.0858    2.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710   -2.5573   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    1.0351   -1.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    0.2527   -1.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.4956    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    1.9313   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071    2.4445    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    2.9481   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.8959   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891   -1.5841    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -1.6482   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -1.0198   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -0.2759    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    2.1985    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -0.7817   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646    0.7639   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.6206   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705   -0.3062    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -1.4872    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718   -0.5635   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    2.7622   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    1.7932   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    2.2434    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -1.3835   -2.9102 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>
73581

> <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>
00011F6D00000001

> <PUBCHEM_MMFF94_ENERGY>
100.5575

> <PUBCHEM_FEATURE_SELFOVERLAP>
62.132

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17240769500980306033
10948715 1 17895204323685856404
11578080 2 16245557464669157889
12423570 1 14366450457344464243
12592029 89 18339377295886099391
12808571 1 18408042909621856685
13024252 1 16228308549875393056
141345 1 12026224405265044679
14181834 199 17621556611666556495
144361 1 17693360162409463025
14787075 74 16737787079679354753
14817 1 10574574975894941978
15163728 17 16807035150487916108
16945 1 18195234740479048021
17980427 23 17392434915309221284
21330990 113 17688926085481230955
21524375 3 17822293525915484620
22889148 1 17900248999035035807
23227448 37 16519372367434225916
23419403 2 17105716376161231170
2748010 2 18337116785894640037
298252 57 18335146418345271896
3060560 45 18337660992890454469
430814 3 17530961418971920476
5845 1 12891942434630648712
68419 9 17754708826904781210
81228 2 17544471311673922411
9999458 23 16081094748948466748

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
4.07
2.66
2.13
1.73
1.64
0.64
-2.32
-1.17
-0.45
-0.73
-1.01
0.24
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.481

> <PUBCHEM_SHAPE_VOLUME>
226.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$