12938
  -OEChem-04262419283D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.8130    1.8838    0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -2.5564    0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -1.4229    1.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    2.3852    0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    0.2493    0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -1.8900    1.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -0.3292   -0.2600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9339   -0.5636   -1.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.1714   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    0.7213    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931   -1.6861    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -1.5744   -2.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -1.0383    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -0.2003    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    0.9888   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    1.1573    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9459    0.2531    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6949    1.4423   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4780    1.0744    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    0.6428   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2473   -0.5299   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    1.3322    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -1.0196   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5795    0.8424   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -0.3333   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070    0.3727   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -0.9414   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -1.5677   -3.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852   -1.3799   -2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -2.5963   -2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -2.7981    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418   -0.7989    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.3158   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526   -0.0240    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078    2.0867   -1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5009    1.4306    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -1.0727   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    2.2458    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462   -1.9310   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    1.3758    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203   -0.7138   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12938

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.57
11 0.57
13 0.69
14 -0.15
15 -0.15
16 0.54
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.18
6 -0.49
7 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
6 20 21 22 23 24 25 rings
6 5 6 7 10 11 13 rings
6 9 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000328A00000003

> <PUBCHEM_MMFF94_ENERGY>
94.3429

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17821732714823855391
10366900 7 17676483978142894833
107951 10 18408608066978179831
11578080 2 16734660854805272703
11796584 16 15769774662878382500
12011746 2 18186798098181806183
12236239 1 16988566783855401993
12788726 201 18200875063468387504
12969540 114 18410564072778401999
13533116 47 15051461453653214862
14341114 328 14273460266484637996
14790565 3 18265055734455888601
15099037 51 18131914853451137573
15183329 4 17704072867513273596
1601671 61 17313103025208288869
16752209 62 18058157337364886857
16945 1 18341322289496527275
17349148 13 11383832696643132483
1813 80 13326856634810640610
18186145 218 18335975454186094736
19141452 34 17846779632833678868
192875 21 11023822894353059747
19784866 170 17022621953428904963
19862831 5 18411415111805344584
200 152 16845578612736432448
20511986 3 16128363836421943116
21033648 29 18335689542846400941
21279426 13 18266181617082232581
21285901 2 17631461072544730788
21756936 100 18336256907851310821
23227448 37 18262520411034170685
23402539 116 18336259137477511532
23536379 177 16988847155051904353
23559900 14 16630233801622747264
293599 30 18334013874076491193
3004659 81 16702027431540028118
34934 24 18342734139619990752
3729539 64 18046356231972846630
404807 14 15404184632939769070
4058900 60 17823701850450800417
4325135 7 13912325693800544817
4340502 62 17023191491830562401
59755656 520 17967811661064538722
633830 44 18261947570135095788
70251023 43 17410758577634577111
7399639 24 17191220250282971360

> <PUBCHEM_SHAPE_MULTIPOLES>
481.05
11.46
2
1.53
4.45
0.25
0.37
-3.57
1.89
-0.21
-0.1
-0.62
0.74
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1059.12

> <PUBCHEM_SHAPE_VOLUME>
255.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$