2329037 -OEChem-04192419493D 43 45 0 0 0 0 0 0 0999 V2000 -0.5732 2.8274 -0.4901 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 3.1236 1.1633 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 -1.6427 0.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 -1.6409 0.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 0.3484 0.3404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -1.0527 -0.6998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 0.8876 -0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 0.9814 0.3191 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 1.1436 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 0.3969 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 0.6580 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 1.1889 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 2.4806 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 -1.0212 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 0.6321 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 0.2122 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8448 0.1605 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7939 -0.2593 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4751 -0.2851 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 1.6231 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 -3.0530 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -0.2821 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 -3.5492 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 -0.5936 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -1.6915 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2978 -1.4229 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3303 -0.1701 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9633 3.2788 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 0.9744 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 0.2240 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 -0.1016 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3750 0.1392 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2842 -0.6074 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4960 -0.6532 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -3.2521 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 -3.5621 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 1.5279 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 -4.6257 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4229 -3.0342 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 -3.3391 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -2.5828 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1485 -2.0623 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1229 0.4598 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 20 2 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 14 2 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 22 2 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 7 31 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 2329037 > 1 > 1 29 39 17 40 21 35 25 8 33 36 7 31 13 38 28 19 20 22 26 14 4 11 43 34 42 16 18 3 6 27 30 9 15 32 41 2 10 24 12 23 5 37 > 37 1 -0.08 10 -0.09 11 0.05 12 0.1 13 -0.11 14 0.81 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 0.5 21 0.28 22 0.71 24 0.05 25 -0.15 26 -0.15 27 -0.01 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 9 -0.05 > 9 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 12 13 rings 5 5 24 25 26 27 rings 6 11 15 16 17 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 002389CD00000001 > 71.6456 > 45.708 > 11315181 36 17704069607986458577 11524674 6 17704070689954636783 11756154 67 18408046229430960492 12035758 1 18267043742311284123 12166972 35 18411702071930610988 12236239 1 14333121962658278364 12516196 113 18131348592848220112 12596602 18 14692561135477561622 12643181 29 18335416876900050354 12760667 363 18342739602391259737 13140716 1 18339646762450729161 13402501 40 18413108342690454134 13533116 47 18060133276067249272 13685833 64 18341894074292719224 13862211 1 18410012143843073725 14251764 18 18060138747591437028 14420673 8 18409735062101202123 14849402 71 17417522635814332144 14866123 147 18335708294911044683 15042514 8 18335987570795186987 15131766 46 15336834357956169776 15183329 4 18408601440365452650 15361156 5 18189060944234690820 15537594 2 17821725031349188818 15927050 60 17764587617133179069 17492 89 17977386358727515563 17627616 140 17969493823365727131 21236236 1 18340769226083496201 21267235 1 18408889524806123797 23522609 53 18056509263961860040 23559900 14 18339072821391641488 23569917 315 18339084895521059271 23576562 1 17459465727643226135 283562 15 18266177232527583401 3004659 81 18260267439538393164 335352 9 18408885148851290245 3383291 50 18409448089556108738 4015057 19 18200866391997949281 404807 14 15763625992330221343 4073 2 18335983185744354378 437815 12 18202284697451802160 5104073 3 18270118057772615216 563151 74 17058632174867938544 59755656 215 18334572417356881318 6138700 20 18410009910306982047 999808 66 18041293105432536649 > 529.91 17.84 3.25 0.99 21.39 0.53 0.02 7.86 0.91 -1.07 -0.67 -0.91 -0.16 1.4 > 1122.748 > 298.4 > 2 5 10 $$$$