68950602
  -OEChem-04192407163D

 33 35  0     0  0  0  0  0  0999 V2000
    5.3864   -1.7969    0.2639 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833   -2.5485    0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -0.8183   -0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980    2.9117   -0.1695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    3.4418   -0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -0.6358    1.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.7028   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    1.2470   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    1.5825   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -0.6851    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -1.2016    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0001    0.4457   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    1.0438   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -0.3355   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    2.6171   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -0.0066   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    0.1068    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -0.7732   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -1.0576    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -3.2511   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776   -0.9891    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -1.3881    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    1.7103   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    3.1125   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    0.2291   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.4277    2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -1.1367   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -2.8881   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -3.1415   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -4.3115   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9837   -1.3855    1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585   -0.0288    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148   -1.7012    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68950602

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
11 0.08
13 -0.15
14 0.08
15 0.16
16 -0.15
17 0.16
18 -0.15
19 0.5
2 -0.36
20 0.28
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.36
4 -0.31
5 -0.31
6 -0.62
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 6 acceptor
6 4 5 7 8 9 15 rings
6 6 12 16 17 18 19 rings
6 7 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
041C1A4A00000002

> <PUBCHEM_MMFF94_ENERGY>
88.617

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.483

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124571121955288026
10616163 171 18265051341136783314
11543360 7 15357701919960985097
12236239 1 17676491601720205942
12363563 72 18410016545646397364
12403259 327 16271932657123346883
12553582 1 18410009965767309350
12633257 1 17704355484946166282
12714826 92 17967805046714260605
12788726 201 18335998492622830936
13083527 12 17691938863442389736
13140716 1 18268994370074694267
13862211 1 18411136953039570407
14022347 108 18265354891817841791
15042514 8 18264494983551875569
15442244 35 18268433619360559233
15885798 251 18410015450683016025
16752209 62 18189602878760333789
16945 1 18411135822951319293
17804303 29 18341612598762146712
19141452 34 18130788992610768951
19784866 135 18337951195066286378
20028762 73 18129947905361350007
20291156 8 18334857250834051882
20600515 1 18201446890786685225
20905425 154 18125444098878788134
21029758 27 18261119586276566765
21267235 1 18335430049200574810
21501502 16 17981044438328802263
21634736 98 18187935005773609756
22182313 1 18198352749687290151
2297311 6 18340216193762916910
23184049 29 18338513174220019820
2334 1 17906169903884737903
23366157 5 17899977428332459461
23402539 116 18272080574807197821
23557571 272 18271810090931709860
23559900 14 18340481176355581852
2748010 2 18337377336144586829
314173 41 18336273443317346174
335352 9 18410012126979715901
34934 24 18195250137789397116
4340502 62 14548746114492644879
465052 167 18262253221651800299
5104073 3 18411704278847307393
559249 180 18043526110606899786
56633871 153 18342745130542242563
602551 16 18341046299419887378
7097593 13 18052820535778032913
7364860 26 18125444360750577440
77492 1 17459478749673174340
7970288 3 18407760352182382867
81228 2 18340216184677480384
8863177 126 17679319713220807323
9709674 26 18048596216236054787

> <PUBCHEM_SHAPE_MULTIPOLES>
398.21
8.55
3.22
1.02
2.57
1.02
0.08
-6.24
1.76
-1.4
-0.74
0.36
-0.37
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.625

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$