47112343
  -OEChem-04192422363D

 30 32  0     0  0  0  0  0  0999 V2000
    2.4313   -1.9023    0.5799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -1.8905   -0.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -0.1237    1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.0560   -0.7285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858    1.6501   -0.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -0.4925    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    0.3864   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -1.1538   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -1.2404   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -0.2766    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   -0.1864    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    1.6144   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -1.3035   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    0.4509    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    1.0353   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667    1.9256   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6768    0.3010   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -0.5762   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    0.7927    2.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    1.0454   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108   -0.8766    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057    2.3172   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -1.9853   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990    1.1467    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141    1.2918    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755    2.8713   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331   -0.7040   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    0.7890    3.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.4704    3.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.8170    2.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  3  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47112343

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
14
27
20
8
9
7
25
21
23
24
18
22
17
1
13
4
26
16
12
15
28
5
6
10
11
2
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.07
18 -0.15
19 0.28
2 -0.15
20 0.48
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.36
4 -0.57
5 -0.56
6 0.04
7 0.23
8 0.08
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 5 acceptor
5 1 4 6 7 9 rings
6 6 7 11 12 15 16 rings
6 8 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02CEE09700000003

> <PUBCHEM_MMFF94_ENERGY>
58.052

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17274823583900910578
11089746 13 18341324578946315028
11640471 11 18342748407295561298
12236239 1 18272082790462079479
12293681 160 17632295670499758843
12403259 327 16226048911851991872
12596602 18 11963394033119186980
12633257 1 15574720234811226797
12788726 201 17060061385322448273
12839892 36 13406802099554887369
13544653 18 12319456618988926535
13551218 46 12613022877615027632
14576447 43 10663826286824655212
15188451 53 14996579438269558329
15295992 7 17385730230825776072
15342168 16 18259990396007823711
16752209 62 17131554934079478843
17959699 21 18342736325368129689
1813 80 17908993102207015654
192875 21 18202567272072035504
19862831 5 17989491839766955982
20157964 124 18334573495730893135
20511986 3 18200013119361015956
20642791 239 17988641938927862073
20715895 44 18122900924531705069
20871999 31 16415483727357204553
21475661 188 17241037700751513573
21618674 57 17095517392586468168
21637258 2 10087634867303734125
21713013 43 13182753506591774304
22079108 93 17313108549274410729
23402539 116 17203602705553587438
23557571 272 15195286400091164498
23559900 14 16988561308220570502
2838139 119 18261101951109506805
2871803 45 13542466453511257020
3268164 11 16415488133593002960
3472631 163 18272651264065255701
351380 180 18040434382234801621
351380 3 8286199452682342373
4028521 119 17632581564844575744
465052 167 10737584782374816161
474 4 18335421253070577282
5104073 3 17895466051041036000
57724786 102 17531253902314159316
58807428 26 14562530665641878185
633830 44 18334858363869242894
7970288 3 9871205920524846988
8272917 22 18334574603801274614

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
10.9
1.84
1.58
1.49
0.05
1.22
-6.37
-2.23
-0.75
-0.3
1
-0.24
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.111

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$