69907180
  -OEChem-04182420233D

 27 29  0     0  0  0  0  0  0999 V2000
   -0.1549    1.9503   -0.1607 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924    1.8613   -0.1920 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -2.6235    0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -2.0196    0.1712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -0.0867   -1.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6014    0.3088   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717   -1.0348    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -0.2968    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    0.6457   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -1.7430    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    0.0852    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    1.2875   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -1.4056    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    0.9202   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   -0.4234    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.9407    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -0.3969   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    1.2831    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.7475   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -2.9888    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    2.3401   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -2.4494    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523   -0.7040    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    1.3457    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -1.0642   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    1.9471    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    0.9832   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  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 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69907180

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.15
10 0.62
11 0.03
12 -0.15
13 -0.15
14 0.19
15 -0.15
16 -0.15
17 0.16
18 -0.15
19 0.16
2 -0.19
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.55
5 -0.62
6 0.03
7 0.12
8 -0.01
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 acceptor
6 4 6 7 8 9 10 rings
6 5 11 16 17 18 19 rings
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
042AB2EC00000002

> <PUBCHEM_MMFF94_ENERGY>
53.2628

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17544756724925686307
10967382 1 18409449159408536130
11471102 20 18408884018947869428
11543360 7 16486970734594310660
12107183 9 17480308863926722721
12236239 1 18131349679453639005
12644460 14 18041276565566506490
13140716 1 18335420192693820426
13380535 76 18411982464058332070
13583140 156 16515395300500308697
13760787 5 18408602530753928052
14790565 3 18338806623608464281
14897335 6 18410292536240157746
15196674 1 18410012156269188946
15309172 13 18334297543892318355
15536298 74 18272370836975915262
15848702 151 17844532101975165678
16945 1 18335701590239709082
18186145 218 18410012100386933718
19784866 240 15266513807648608150
200 152 18201431481050363885
20300324 65 17775282785742152901
204376 136 18334297577998940043
20602899 9 16128382605033907878
20645477 70 18337106770046905550
21033648 29 17531514430191937677
21267235 1 18340776956955790935
22182313 1 18197242388598253438
231179 274 17676479536429045373
23184049 59 18260553307285517732
23402539 116 18272927206839011668
23402655 69 18272649047555870092
23559900 14 18341614845947673900
2748010 2 18265624349803326542
296302 2 18410294722088192181
335352 9 18409731742919527590
34797466 226 15984820488428598200
34934 24 18335978766164821720
350125 39 18047199823688878715
474 4 18409450288642056681
4990 188 17775573013593109844
5104073 3 18335136535899792314
633830 44 18270686363650487463
69090 78 18410290311220284082
77492 1 17988355971647155691
9709674 26 18272094902560154030
9981440 41 17336162228027167905

> <PUBCHEM_SHAPE_MULTIPOLES>
360.63
9.29
2.03
0.8
0.8
0.64
-0.01
-3.49
-0.58
-0.87
0.18
0.69
-0.05
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.768

> <PUBCHEM_SHAPE_VOLUME>
190.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$