44144312
  -OEChem-05112421143D

 39 41  0     1  0  0  0  0  0999 V2000
   -2.0961    1.7501    0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -1.7813    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.0276   -2.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -0.8609   -0.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -2.0391   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.5607    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -0.5048   -0.8493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8717   -0.8481   -0.5306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0900    0.3788   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    1.5816    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937    1.0251   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    0.0403    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    0.3553   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    2.7238    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4822    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.6750    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -3.0982    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    1.3836    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -4.0421    1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -0.9823   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197    0.2279    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819   -1.3808   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -1.2737   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7123    1.7768    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970    0.1885   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    1.5093   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444    0.7943    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -0.1636    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -0.8724    1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032    3.6596    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -0.7636   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497    3.5743    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   -3.1638   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -3.4093   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907    2.2626    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -4.0089    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -3.7476    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -5.0702    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009    0.1495    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44144312

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.36
10 0.08
13 0.08
14 -0.15
15 0.03
16 -0.15
17 0.28
18 -0.18
2 -0.56
20 0.71
21 -0.14
3 -0.68
30 0.15
31 0.4
32 0.15
35 0.15
39 0.15
4 -0.23
5 -0.57
6 0.28
7 0.28
8 0.42
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
3 6 11 12 hydrophobe
6 1 6 7 8 9 10 rings
6 4 13 15 18 20 21 rings
6 9 10 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
02A196B800000001

> <PUBCHEM_MMFF94_ENERGY>
71.895

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18122911086365629460
10693767 8 17985805091807446183
10906281 52 18200607938151212740
10967382 1 18413108351232928796
11322862 65 18261393390262585535
11680986 33 18197213869751170057
12236239 1 17632294558725694689
12553582 1 18341896290474738460
12788726 201 18057895649766576640
13140716 1 18124593347704461352
14022347 108 18337401443958789426
14115302 16 18261121785241657564
14178342 30 18051686939131891584
14223421 5 17906454681301052114
14790565 3 18267315239346262536
15196674 1 18342738472825540341
15209289 33 18340211777972163963
15309172 13 18409454661203503371
15420108 30 16765087519584971513
16752209 62 18194116322442281696
16945 1 18339641264676702072
18186145 218 18334284345130640500
19591789 44 18338238150405669507
19930381 70 18338238137531823899
20028762 73 18201726197628507039
21267235 1 18271815588078158436
21501502 16 18049727613479230288
23184049 59 18200888296109469833
2334 1 17691964186622704184
23402539 116 18271233933526364812
23558518 356 17754734158542979600
23559900 14 18341045311799351704
2748010 2 17692237960665011340
3084891 72 18339920415970123458
335352 9 18054792771585882436
34934 24 18342449370540618000
350125 39 17617946171968948456
43471831 8 17975979765068853458
74978 22 18338230595516004216
81228 2 17608370465109931075
8809292 202 18411138069366615722
9709674 26 18341894151406997446
9981440 41 17052139657194627009

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
6.49
3.58
1.11
2.74
3.04
0.16
-0.33
0.51
-0.47
-1.29
-0.91
0.27
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.952

> <PUBCHEM_SHAPE_VOLUME>
220.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$