67473572
  -OEChem-04262410423D

 30 31  0     0  0  0  0  0  0999 V2000
   -5.3747    0.7445    0.3880 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    1.2806   -1.6468 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    0.2175    0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.9893    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -0.0985    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    1.4850    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    2.1797   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -0.7715   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -1.3503   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -0.4007    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344   -2.0549   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -2.3417   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    0.6251   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -1.0726    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    0.9791   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953   -0.7184    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163    0.3076    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    0.5987    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    1.9422    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    2.2314    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    0.6549    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    2.6673   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    1.8489   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    2.9291   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -1.5695   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -2.8252   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -3.3356   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -1.8713    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    1.7805   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   -1.2495    1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67473572

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
3
8
1
11
4
6
10
9
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
11 -0.15
12 -0.15
13 0.19
14 -0.15
15 -0.15
16 -0.15
17 0.18
2 -0.19
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
4 0.14
5 0.17
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
3 4 6 7 hydrophobe
6 10 13 14 15 16 17 rings
6 3 5 8 9 11 12 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>
2

> <PUBCHEM_CONFORMER_ID>
040590A400000002

> <PUBCHEM_MMFF94_ENERGY>
42.773

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335138639995929693
10980938 120 18343864428724771674
11132069 177 18113899373052813581
11471102 20 18271810081772011074
11543360 7 14332846066522293000
12236239 1 16558745676776596443
12633257 1 17822562893474346800
13083527 12 17465678083956708259
13675066 3 14923935756803834937
14026960 21 18261958569229953212
14289901 80 18272368659633237651
15219456 202 18408324362960252363
15342168 16 18340207500153374541
15375358 24 18113898260772341423
17834072 33 17989483022731853831
18175812 5 18334862705516715263
18186145 218 17632300128891868608
19026448 5 17632572713549994543
19049666 15 18045777884217900758
19784866 170 18187090580305271077
19784866 34 17774429607552731656
20528008 55 18335423443925819931
20645476 183 16128367194849115413
20645477 70 18129945576691964247
21486144 27 18410573968103626303
21524375 3 18270392931912352106
21618674 25 18342452660163586411
21639500 275 18059846264513099138
22854114 111 18344143687646057130
22854114 59 18411702092977497617
23557571 272 17822576001846195037
23559900 14 17676779677487163862
25 1 17988643034270771608
2748010 2 18261954050781822830
31174 14 18337953364004048358
3286 77 18267588996266144734
4072396 5 16443339837572904385
449060 50 18410860962587955489
449060 62 18412548716762131948
458136 41 18270133399770433046
474 4 18413109484766827944
49207404 50 18335990864555029330
495365 180 18271518715385332691
5104073 3 18410859845896810219
5374978 207 17458061568957187297
5902787 121 16733562627151184587
6049 1 18262521360153273884
633830 44 17202780296351690088
69090 78 18410011005882806223
7097593 13 17459726229983387178
7364860 26 18201439126002830774
77492 1 16558745681150691499
7808743 9 17906453578228368544
7970288 3 11242511312096412384
81228 2 17387424445421972469
8272917 22 17774450356539809759
84936 31 18059577949400781422
90316 7 16732974310905019045
9981440 41 15046344571303202426

> <PUBCHEM_SHAPE_MULTIPOLES>
339.47
8.42
2.13
1.18
6.02
0.45
0.16
-3.74
1.71
-2.31
-0.26
-0.21
-0.43
0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.746

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$