6434082
  -OEChem-06191306423D

 39 39  0     0  0  0  0  0  0999 V2000
   -4.4417   -0.2701    0.4139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    2.2705   -0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -2.4584    0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8493    0.3674    2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    0.5432   -1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -0.7742    0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.2533   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -0.0975    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    1.1835   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -1.2020    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.3602   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110   -1.0253   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    0.4399   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044   -0.6536   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.4526   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -0.1604   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093    0.5406    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -0.2316    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    3.5439   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -3.1766   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    2.3323   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -1.9103   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    1.3753   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788   -0.5534   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292   -1.5842    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772   -1.3816    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -1.3291    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    1.4738    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2976    0.6288    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932    0.7410    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -1.0307    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9136   -0.3829    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    4.2917   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    3.7908    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    3.6178   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -4.1544   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444   -2.6451   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4024   -3.3274   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727   -0.4497    2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5 16  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  2  0  0  0  0
  7 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
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6434082

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 -0.18
14 0.3
15 -0.14
16 0.62
17 0.28
18 0.28
19 0.28
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
26 0.15
27 0.37
3 -0.36
39 0.4
4 -0.68
5 -0.57
6 -0.73
7 0.03
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00622D220000000A

> <PUBCHEM_MMFF94_ENERGY>
75.992

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.611

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18340754941997794074
10912923 1 17821447972215770084
12107183 9 17756701936917814146
12236239 1 17530687610633061660
12390115 104 18055937406461901241
12403259 415 18131075883736029116
12523318 42 18341606053527542818
12596602 18 17749387053805122760
12616971 3 17821732775233212950
13140716 1 18194698166378681979
13167823 11 18113341886371788678
13403585 85 18411978066354634528
13583140 156 17989478624469201398
13668630 136 15213018241898695906
13675066 3 18273495655078468382
14508225 48 18268696381338919717
15042514 8 18337402633860558795
15183329 4 10735889378721460664
15348495 7 18201994452716180802
17844677 252 18411426090306365988
1813 80 16443355226309286438
19377110 9 18041569147592459596
200 152 16226042301918266278
20510252 161 18270131097820962793
20645477 56 18201442445442474660
20645477 70 14634865349937700314
21033648 29 17702928285094812104
21065198 57 18412261701862990142
21339142 126 18409736170835494335
21637258 2 16588594226890289227
21728266 224 18335410301225901258
22182313 1 18050591572627357311
23366157 5 17753900724334438276
23402539 116 18333729147635737263
23503953 91 18187929443917646652
23557571 272 18270977760370988756
23559900 14 18341040917140303552
4214541 1 18336267860186902756
5104073 3 18191589653358878634
5364581 5 18198330965698139360
559249 180 18115026282161192526
573450 72 18259701199196820492
5924683 9 18341888636257799110
67856867 119 18115873082598876732

> <PUBCHEM_SHAPE_MULTIPOLES>
377.26
13.1
2.69
1.23
21.7
0.54
0.47
-0.2
5.5
-5.11
-0.63
0.87
0.02
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.917

> <PUBCHEM_SHAPE_VOLUME>
219.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$