164509
  -OEChem-05062409563D

 44 47  0     1  0  0  0  0  0999 V2000
   -3.6631    3.0103   -0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    3.4246    1.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159   -4.0099    1.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -2.4213    0.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -1.8672    0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8641    1.6193   -0.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -2.3978   -1.0860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4822   -1.1100   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.1045   -1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    0.3607   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -0.5736   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -3.6117   -1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    0.9783   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    1.4686    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834    2.0668   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    2.3039    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.0015   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -3.2551    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    3.8679    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    1.1836   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -0.6495    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1010   -3.1789    2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    1.7218   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -0.1113    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    1.0744   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -2.4927   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -1.0950   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -1.0724   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334   -4.5486   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -3.6285   -2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -3.5966   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678    0.8071   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    1.6670    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    3.9065    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    4.8775    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    1.6993   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -1.5690    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -2.1420    2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715   -3.5992    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -3.7572    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    2.6434   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -0.6238    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6240    1.1489    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385    2.4778   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  2  0  0  0  0
  6 25  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164509

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
5
4
6
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.09
11 0.28
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.09
18 0.57
19 0.56
2 -0.36
20 -0.15
21 -0.15
22 0.06
23 -0.15
24 -0.15
25 0.1
3 -0.57
32 0.15
33 0.15
36 0.15
37 0.15
4 -0.3
41 0.15
42 0.15
43 0.4
44 0.4
5 -0.51
6 -0.9
7 0.3
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 cation
1 6 donor
5 1 2 15 16 19 rings
6 17 20 21 23 24 25 rings
6 9 10 13 14 15 16 rings
7 4 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0002829D00000001

> <PUBCHEM_MMFF94_ENERGY>
100.208

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.917

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18265329509115413109
10382601 240 17760370985191036384
1100329 8 18265899245043088125
11582403 64 14927272705611239871
11640471 11 18198052573880075492
12160290 23 18192969681853289718
12293681 160 18193529355242731711
12553582 1 17763746885837654142
12788726 201 18338506559949635827
13134695 92 17473549530158980095
13135754 10 17534096126849992458
13140716 1 18050293861867275841
13590594 115 18053661671238613111
14787075 74 18337100259509351327
14844126 61 18199457943446262478
14955137 171 17403745449642739810
15131766 46 15981451727352737344
15420108 30 17405966484710490362
15463212 79 18335688421690930408
15906896 17 18411704300306059031
17138139 8 17983539079972923493
1813 80 17479760628526378910
20101258 96 17983298411090386800
20739085 24 17259895226652138890
20775438 99 15891338112061776326
21524375 3 18267863882821071388
22149856 69 16050390677382773505
2255824 54 17764310539674633685
23366157 5 17547298800535802397
23419403 2 17108741493627209191
23558518 356 18410013208604982406
23559900 14 17988635278145572792
23598288 3 18267032819881974060
283562 15 17971756825054954626
3091708 16 8910083210906673752
3380486 145 17330550364044902514
394222 165 17980195288655102777
4258327 124 17459199628185756996
469060 322 14924227195830716962
474 4 18120654630312055984
633830 44 18125721188672576292
7364860 26 17408521741106603525
81228 2 18337669848775083321
9981440 41 18202273706973395766

> <PUBCHEM_SHAPE_MULTIPOLES>
481.94
6.99
5.3
1.63
11.61
1.92
-0.14
-6.59
0.57
-6.37
-1.88
-0.92
1.49
-1.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1064.538

> <PUBCHEM_SHAPE_VOLUME>
257.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$