59444397
  -OEChem-12282219333D

 47 50  0     1  0  0  0  0  0999 V2000
   -0.5823    1.5932    0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384   -2.7547   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    0.2306   -0.7977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2448   -0.1845    0.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2351   -1.3220    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174   -0.9941   -0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8359    1.6102   -0.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2354    1.0277    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884    2.2008    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.6125   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.2701    1.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187   -2.6780    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725    2.4525   -1.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    0.6757   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327   -1.4976   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    1.0562   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.1187   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.1575   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    0.5601   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    0.2432    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939    0.6245    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    0.2081   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -0.5067    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -1.7304   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    0.9669    2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    1.1781    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7858    2.5064   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195    3.0563    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -2.0840    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -0.3411    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -1.3855    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -2.7817   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -3.4918    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -2.8362    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    1.9891   -2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    3.4464   -1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6202    2.5716   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    2.0532    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591   -1.8223   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -3.2294   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7259    0.0543   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394    1.6332   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -0.8273    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    0.7778    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897    0.0768    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    1.6964    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    0.3884    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59444397

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 -0.11
14 0.08
15 0.08
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 -0.53
38 0.15
39 0.15
40 0.45
6 0.11
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
9

> <PUBCHEM_CONFORMER_ID>
038B0CAD00000001

> <PUBCHEM_MMFF94_ENERGY>
71.5809

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17773607018431374489
10906281 52 18336842934917591677
10948715 1 17984713216594293057
1100329 8 14451327614439476088
11132069 177 18409738343450707484
11315181 36 18186794821122032256
12035758 1 18261126153740641649
12403259 415 18060709390326826412
12403814 3 18113341890419252173
12633257 1 18260275152466519064
13140716 1 18265902534687311121
13214271 11 18343021111748483150
13224815 77 18411708690210768620
13544592 271 18342454803246914676
13583140 156 17896016842016135124
13675066 3 18413385445880976806
14142880 1 18131918143812973761
14178342 30 18410303492406129370
14289901 80 17603302661630524368
14420673 8 18192143790805137290
15099037 37 18336264625955014410
15163728 17 13828753915681850145
15219456 202 18269845224206637590
15309172 13 18202848772596737302
15375358 24 18341051826299063732
15490181 7 17754178579206845895
16945 1 18267888162830118069
17980427 23 18187368761390550844
19049666 15 18048611321503880343
19591789 44 15669314849680802773
22182313 1 18271815579757314614
23402539 116 18334851766667535463
23419403 2 15692894778545252319
23557571 272 18268453324058921799
23559900 14 18265908960475396558
27216 239 18343581849793909409
2748010 2 18270690761944873182
296302 2 17704072867544726992
474 4 16128085759007021968
5104073 3 18270971128429891338
568465 68 18058463151704661426
633830 44 17346319259278897324
7097593 13 17895465913544209450
81228 2 18115894969651587075
90316 7 17967254186851548277
9709674 26 18341058419068705542
9862522 239 18339066121600862380
9925002 15 17338438225649447959
9981440 41 18270390603607353570

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
8.18
2.55
1.46
14.49
0.39
-0.19
-1.56
-3.94
-2.42
0.52
-0.09
0.13
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.649

> <PUBCHEM_SHAPE_VOLUME>
233.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$