139207988
  -OEChem-04242409533D

 44 46  0     0  0  0  0  0  0999 V2000
    0.3033   -2.8842    0.4049 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -3.1199    1.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -4.0827   -0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0271    2.6286    0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2502    0.1574   -0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -2.0963   -0.2140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -1.2784    0.3778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5751   -1.3385   -1.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982    1.7167    0.7519 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -1.8710    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -1.0124    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -1.9446   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -0.8324   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -0.3011    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    0.0572   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -0.2274    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -1.1596   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -2.0996   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0559    0.5292    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7962    0.4492   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926    0.5168    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067    1.3931    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8469    1.3132   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0021    1.7853    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4041    2.6471    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9053    2.9892   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    3.6286   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343    4.4366   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.9401    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   -2.5973   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    0.4047    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697   -1.2267   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -2.6645   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    0.2430    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    0.0956   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    1.7578    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5056    1.5774   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.0104    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    2.0924    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173    3.1415    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4389    2.1176   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3796    3.5440   -1.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6599    3.6639    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    5.1530   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  2  0  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 28  3  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139207988

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
39
32
7
12
40
37
36
24
35
21
5
17
33
42
19
3
15
18
9
8
34
25
2
23
41
31
6
20
30
22
29
16
38
14
28
11
4
13
10
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.29
10 -0.01
11 -0.15
12 -0.15
13 0.46
14 0.09
15 0.05
16 -0.15
17 -0.15
18 0.04
19 -0.15
2 -0.65
20 -0.15
21 0.54
22 -0.15
23 -0.15
24 0.08
25 0.5
26 0.28
27 -0.2
28 -0.18
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.37
4 -0.36
44 0.18
5 -0.57
6 0.58
7 -0.71
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 acceptor
1 9 donor
3 7 8 13 cation
5 6 7 8 13 18 rings
6 10 11 12 14 16 17 rings
6 15 19 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
084C253400000001

> <PUBCHEM_MMFF94_ENERGY>
90.1359

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.84

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 18200861998626811784
10319926 262 14780100853735524223
10533779 1 18340753923263357072
10622 236 11958638620219167644
10675989 125 18411135802167689882
11112241 14 18261115149881084667
11273773 38 18412544331748950072
11399510 152 15719938138687516456
11505856 67 18194394726591800663
11578821 258 18194117410120008701
11621639 254 17767961296178106415
11828042 74 10735063635986450979
12013929 29 18120098531934752996
12124843 1 17632293484129822413
12166972 35 10807927180648048091
12895837 130 18269837686744813556
13540713 5 18268687477535280247
13885169 86 18336549403609023620
13911852 28 9223232944407771978
13944108 23 18198623220488816120
13947947 140 7997707409901248528
14251764 75 18410011035198036334
14344974 204 8862130245542192144
14347332 77 9655035346123745828
14359421 15 12535352268275594941
14565420 104 18186519869562666051
14664723 55 18271536333278429504
14765038 42 18261392303836313748
14840074 17 18129660782554833561
14849402 71 18263923233654037962
14931854 50 17560803212358459400
14950920 106 12973869438988502702
15064981 194 17632296813725846217
15131766 46 18340190909575762845
15183329 4 16056596504863982155
15188451 53 11746944174687210575
15198563 99 17483381307506181815
15338160 23 17970072359638940123
155225 6 18409450301517104132
15685185 35 18339078319171456269
15803439 3 16558754563575317884
15950262 2 18342740762480569716
16993089 31 12894777212986116525
16993427 108 7925912556646028821
18393751 57 17967813834592011483
19053607 189 18198614618444905856
19302320 297 18334294262901872888
19309040 13 18272653484689636862
19438510 23 18334852866200028922
1979834 28 14635161045113564635
20238998 120 17402891623230293655
20691028 202 18409448128648501420
20715895 44 18413388765948712496
20771845 140 14707787104296843001
20775438 99 10302650980096149524
208703 8 9439134117343784652
21033648 29 18040720290182225114
21401589 2 18260829344849885098
21585483 132 11455629646961524252
22122407 14 18122916335021576161
23522609 53 17273706347966614673
23569914 2 16954466449160689869
23569943 247 9223224166587233893
241686 156 17974007542110535988
270888 7 18411979174107647442
27425 322 18341894086560898134
2748736 6 18411411847767648472
2838139 119 18343301427105363142
3472631 163 18273214179474211663
38570 142 18342745074211503231
392239 28 14923947872595509459
393628 194 18337388369773392780
397830 11 18261686874816961635
406291 66 9151179744269795456
4144715 1 17971762331598640970
4258327 124 18343862200575722453
4366758 26 18341057324227656809
4756326 101 15648424859562801255
5104073 3 17749659792765632170
54583773 228 18343292658306951389
550186 72 16753251835731756220
5718773 13 9295291633752083172
57724786 102 18335132103689052154
5874358 3 13757257107651940060
6034566 193 18411980295342278383
6036956 94 18341339907553654921
6058803 2 18194655229470590698
6697151 62 17033570680251275791
6712543 237 15791446024419688601
6898599 12 18059850714247294823
7288768 16 18259983803207241739
7808743 9 18338791325219435338
7970288 3 9223225247794878408
96874 4 8646772183673143697
9849439 229 18408606980567108006

> <PUBCHEM_SHAPE_MULTIPOLES>
536.68
20.49
4.93
1.42
7.83
2.06
-0.07
31.4
0.75
-4.85
0.61
0.35
-0.24
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1140.796

> <PUBCHEM_SHAPE_VOLUME>
299.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
