21116917
  -OEChem-06042102493D

 79 82  0     1  0  0  0  0  0999 V2000
    6.6472    3.3174    0.4615 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -3.4519    2.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    1.9807    1.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    4.2908    1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    2.9400    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    3.9594   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384    0.3701    1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6461    2.7265   -0.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6524    2.4261    0.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9985    0.1957   -0.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894   -1.4377    0.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5349   -1.1143   -0.5610 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7901   -1.9149    0.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4498   -0.7806   -0.6541 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9123   -1.1464   -1.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8192   -0.7198    0.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7707   -1.5123    0.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1012    0.0313   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -0.3176   -1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -2.2914    1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4837   -2.3265    1.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.7732    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -2.6102    0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163    0.0236   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -2.3193   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009   -0.2869    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0996   -0.6158   -0.6071 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9019   -2.3440   -2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    1.2320   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7557    0.8378    0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3199   -0.2145    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173    0.3990   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261   -0.1694   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241    0.1596    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2875    0.4927    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6124    1.9642    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -0.5094    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -2.8159   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.0913    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    0.2535    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -1.9103   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    0.9410   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    0.2888   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.5782   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.0845   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -1.4852    2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -3.3744    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -2.2820    2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -1.3160    2.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -2.5938    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -3.5602    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139   -2.8045    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    0.3393   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   -0.3375   -2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -2.7438   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -3.1362   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -2.0350   -2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.1024    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752   -0.5825    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3364   -1.5881   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -2.0788   -3.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -3.2181   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -2.6622   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443    1.9419   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.7291   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7461    0.5026   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.7645    0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420   -0.9264    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224   -4.1715    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    0.6937   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.3196   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -0.0321   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071   -1.1365   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061    0.6035   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    4.3843    2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9604    0.0255   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3038    0.1421    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0396   -0.0371   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8813    3.6788   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 20  1  0  0  0  0
  2 69  1  0  0  0  0
  3 30  1  0  0  0  0
  4 75  1  0  0  0  0
  7 34  2  0  0  0  0
  8 36  1  0  0  0  0
  8 79  1  0  0  0  0
  9 36  2  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 76  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 15 28  1  0  0  0  0
 16 22  1  0  0  0  0
 16 27  1  0  0  0  0
 16 40  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 29  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 30  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 33  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 35 36  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21116917

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
13
14
8
5
10
12
2
6
4
11
3
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.67
10 -0.73
2 -0.68
20 0.28
3 -0.46
30 0.28
33 0.06
34 0.57
35 0.36
36 0.66
4 -0.68
5 -0.65
6 -0.65
69 0.4
7 -0.57
75 0.5
76 0.37
79 0.5
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 donor
1 2 acceptor
1 2 donor
1 32 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 36 anion
4 1 4 5 6 anion
5 11 12 16 21 22 rings
6 11 12 13 14 18 19 rings
6 13 14 15 17 20 23 rings
6 15 17 24 26 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
014237F500000001

> <PUBCHEM_MMFF94_ENERGY>
107.9436

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.444

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16732707172386509486
10066227 49 9223230754765884825
10533779 47 17458615680548208050
10693767 8 10735888261486846412
10816530 90 17560794442029908049
11135609 127 18059852883490134622
11181472 205 17986399885011772585
11578080 2 18338231691033709418
11578821 258 18343866598618089393
12035758 1 16660637488021203863
12522641 24 18262515888814014050
12539765 74 18201721726424906687
12838862 33 17095516302529912135
13165053 371 18187927236283935757
13383661 66 10955385945874316208
13782708 43 8430323415486971787
14040221 8 16845021104074000251
14251757 52 18272932709203684157
14537116 161 17131829863215255505
14617042 71 18411421730603753001
14675020 138 15791729693781451611
14747282 305 10665222683883194185
15131766 46 18058719351136821668
15183329 4 12967123901072134311
15198563 99 14189304725375786107
15475509 35 12324229599577246452
15604295 49 18410853219533151973
15840311 113 18409168792311822647
16991971 28 11671779382480152557
16994733 274 18201996685297178265
17686467 74 18260551144072745701
19301679 30 11314295140338321863
2026 5 9006518103273257864
20771845 140 14490189397340188145
20771845 171 17274827913159848222
20771845 65 18046336441248935002
21033648 29 17968096451412766147
21130935 74 18186803565507389427
21521721 280 18335136480176337379
21792934 111 17458338603301587575
22149856 69 17459193993478275381
23522609 53 16557932051595210123
23559900 14 17967823752109763894
23576562 1 14835539459275738473
24771293 8 18187924031899982453
27425 322 18343021116350282830
34797466 226 18273216369876111455
3525247 18 17553188214233189840
3711267 37 18272377422037143129
4093350 32 18341896255862143879
4112364 45 18408876339815856826
4258327 124 17775006842583170687
4340502 62 17676206861841045203
4403749 210 18339645646466828531
444735 82 18410293610030000341
45270241 37 17917717868532519239
5104073 3 17241600620666081911
54076057 255 17775563152105553627
9962374 69 8430312416450370552

> <PUBCHEM_SHAPE_MULTIPOLES>
692.78
27.15
4
1.76
70.25
3.57
0.21
33.59
-4.94
-8.25
-1.7
-1.67
-0.74
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1430.912

> <PUBCHEM_SHAPE_VOLUME>
399.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
