59708724
  -OEChem-04232410523D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.9708    2.2491   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.8793   -0.8752 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8547    2.8377    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.6180   -0.0902 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0868   -2.4882    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    2.3335    0.1312 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8578   -2.5320    0.0537 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9384   -0.1426   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794    1.0768   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -1.3383   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    1.1005   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -0.1965   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368   -1.3147   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -0.0953    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663   -0.2382    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -0.2025    1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024   -0.3107   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619   -2.2797   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -0.2205   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.0541    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6898    0.6688    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.1442    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -1.1053    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2750   -1.2177    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579    0.5582    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -0.3296   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    2.0887   -0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  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 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
59708724

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 0.13
12 -0.18
13 0.13
14 -0.15
15 -0.28
16 0.14
17 0.14
18 0.15
19 0.15
2 -0.52
20 0.15
27 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
3 15 16 17 hydrophobe
6 8 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
038F153400000002

> <PUBCHEM_MMFF94_ENERGY>
55.004

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.835

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18190746340514637162
10967382 1 18410289237462506062
10980938 120 18337951311347089485
11471102 22 18335991921459810467
11578080 2 17271119265372565233
12138202 78 18408038490195415661
12532896 13 17909546508214843940
12553582 1 18195254325556882719
13140716 1 18194391410792021962
14022349 108 18338502128107401928
14790565 3 18338245967521240836
14817 1 15794842595899070786
15309172 13 18048605008086740193
15442244 35 18196656198982578881
15502708 68 18338233898329933105
16945 1 18410849962591200070
17841504 4 18337955576133485379
1813 80 17986405390184536886
19591789 44 18120664792584382462
201361 129 18271540778848805081
20510252 161 16828670026439958968
20645477 70 18261945324014984055
20671657 1 18271526493449740839
20871998 22 18054792788633967151
21041028 32 18197781007308241545
21061003 4 18265055734671906331
21296965 67 18194679267968970871
21501502 16 18338806589628215717
21524375 3 17985550189160086981
2255824 54 18412829092222271591
2334 1 17977942719921081742
23419403 2 17970602156829026438
23530152 11 18122064466290711846
23557571 272 17837775521903569086
2748010 2 18120097444357427894
305870 269 18267866270991433153
3071541 250 18339651023037233494
3071541 37 18335704995768798093
3091708 16 9360393738633579666
31174 14 18409449163756341999
458136 41 18192167081420389085
54173680 148 17546163000265157735
57672749 33 18341603794263735010
58807428 26 18124010572218496408
7364860 26 18412259540882646846
7615 1 17989492892587786281
77492 1 17775566459932016831
81228 2 17402606347153381850
81539 233 18189612916156862093
8272917 22 18410859871724232743
84936 182 18130223869430250601

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
5.62
3.5
0.96
6.69
0.63
0.31
0.54
0.58
-4.79
0.11
0.46
-0.29
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.909

> <PUBCHEM_SHAPE_VOLUME>
176.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$