5486173
  -OEChem-03252311063D

 38 42  0     1  0  0  0  0  0999 V2000
   -4.5613   -1.0917   -0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    0.6919    0.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361   -1.4339    0.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    3.4253    0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    2.1179   -0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    0.8337   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -1.4472    0.6188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9883   -0.7371    0.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6721   -2.4650   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -0.2864    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -1.8239   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    0.8875    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -0.2449    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    1.0052    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    2.1332    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    2.1910    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    1.0573    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -0.2318    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -1.4049    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321   -0.2828   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -2.6396    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779   -1.5194   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402   -2.6957    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    3.9612   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -1.8889    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -1.0665    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -3.3816   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -2.7332   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -1.1193   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -2.5590   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    3.0373    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -3.5618    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578   -1.5846   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -3.6569    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    4.8307   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    4.2858   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    3.2303   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354    0.5760   -0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5486173

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.56
10 -0.14
11 0.28
12 0.08
13 0.08
14 0.09
15 -0.15
16 0.08
17 0.4
18 0.09
19 0.08
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 0.28
3 -0.17
31 0.15
32 0.15
33 0.15
34 0.15
38 0.45
4 -0.36
5 -0.57
6 -0.53
7 0.14
8 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 7 8 9 11 rings
5 2 7 8 10 12 rings
6 10 12 13 14 15 16 rings
6 18 19 20 21 22 23 rings
6 3 13 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0053B65D00000002

> <PUBCHEM_MMFF94_ENERGY>
88.1796

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17906709438410562522
10616163 171 18341336574225833982
10967382 1 18338239361712839682
11045515 52 18260825990764984117
11578080 2 17386837314907851868
12403259 226 18340201878732053232
12553582 1 18409731759250278451
13004483 165 18337944580874880307
13140716 1 18339089163878801025
13583140 156 14332842626106146322
13690498 29 18051431582268396878
138480 1 14518619035692401352
14081887 123 18199734887010644504
14223421 5 18339921494544978448
14787075 74 17915738885088967744
14790565 3 17691411810789764161
15196674 1 18411140199380348306
16087824 20 18193840328530325085
17349148 13 18040434365656267306
17357779 13 18187915179777063557
17492 89 18196089065473074559
1813 80 17821737125713187469
19141452 34 18200878370724541027
19591789 44 18122912194557278344
200 152 18271803549269198167
21267235 1 18339654377269924643
21634736 98 18197776819799621527
221357 26 18335966628856360199
221490 88 18120096349272941587
2255824 54 18121221145077601461
23114952 82 17971461052000181957
2334 1 18410577309524755713
23402539 116 18411978040189139758
23559900 14 18267578190223393097
25147074 1 18058463174107815131
2748010 2 18410287021254392376
2871803 45 18408602552524488362
3091708 16 9210952503437753824
335352 9 18122347869649618709
34934 24 18409729526135887619
352729 6 17040633886479693504
46194498 28 17752466918917750471
463206 1 18338239365776256922
5104073 3 18340209596287138042
7164475 11 18264208015823475502
9709674 26 18338807701951139306
9981440 41 17257366874131842977

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
8.06
3.88
0.87
1.78
2.82
-0.22
-5.3
-0.7
0.42
-0.96
-0.65
-0.02
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1054.173

> <PUBCHEM_SHAPE_VOLUME>
235.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$