6487242 -OEChem-04252413403D 53 57 0 0 0 0 0 0 0999 V2000 3.9322 2.7873 0.3781 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 -1.7652 0.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6971 -0.2439 -0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 -1.7473 -0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 0.3987 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 0.5176 0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 0.4871 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9780 -0.5368 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7597 -1.3436 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3382 -0.9615 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2641 -1.2781 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8435 -0.8967 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6176 -1.7049 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5047 -0.7037 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 1.6721 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 0.4960 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 2.5962 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 1.7493 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -0.4404 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 2.0964 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 1.1606 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -0.0986 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 1.4875 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 2.7765 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 1.0881 0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 -0.8862 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8348 -1.2497 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4160 -2.4482 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -2.1817 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9231 -0.8269 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2780 0.5052 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5394 -0.9728 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4533 -2.3978 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9910 -1.9883 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8262 -0.3414 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6182 -0.2543 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7856 -1.9208 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0703 -1.2736 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1731 0.1491 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6939 -1.5821 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3939 -2.7713 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7837 1.4903 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9353 2.1246 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 3.5095 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9442 2.8567 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7154 -1.4217 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 3.0753 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -0.8335 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 3.6957 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9365 1.1163 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 -3.4050 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6166 -2.8886 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7643 -0.1595 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 26 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 23 1 0 0 0 0 6 25 2 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 24 49 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 6487242 > 1 > 1 39 34 46 17 60 59 11 49 33 55 12 18 30 61 8 45 35 53 25 58 40 3 38 26 48 44 37 14 24 31 41 19 13 32 50 23 29 28 43 47 57 2 62 52 54 51 56 21 42 6 10 27 7 20 22 36 4 9 5 15 16 > 33 1 -0.08 14 0.57 15 0.3 16 0.12 17 0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.05 22 -0.15 23 0.17 24 -0.11 25 0.44 26 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.28 30 -0.01 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.37 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 0.06 > 7.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 23 24 25 rings 5 3 27 28 29 30 rings 5 5 15 16 17 18 rings 6 16 18 19 20 21 22 rings 6 8 9 10 11 12 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0062FCCA00000001 > 64.6101 > 45.76 > 10 15 11887958748277621807 10411042 1 18411419509599434160 10670039 82 17023180492277210837 11273773 42 12252177455747237903 11386260 185 17023189366112311084 11408170 108 18059861654025161983 11409948 8 18271234007632624752 12516196 113 18271805680348469648 12522641 24 17417807401194518088 12592606 108 18342455962872565575 12645989 146 18412262869761986853 12741549 16 17275103929903175497 13248334 5 18051692436706945832 13530399 1 11959428134594203578 13533116 47 18200875179168831640 13673619 4 18411982459626390152 13685833 64 18412827976200375736 13782708 43 18343299301592371753 13811026 1 18408600374981331088 13911987 19 13406794423963149217 14931854 50 17676203542247589634 150020 25 17967529091023830135 15064986 266 18261116279389515385 15183329 4 17821727200718889168 15198563 99 17603853487234584189 15351339 4 17968371235374172050 15461852 350 11963684330243690033 15690457 1 18059853973884768334 1818759 1 18411704287400220418 18603816 31 17418084469355590903 18643901 69 18186240615463536901 19301679 30 17059508327053365764 20105231 36 17968384528809590715 2026 5 18341613660068131078 21033650 10 16660922171618358413 21049683 271 18410578397328816532 21130935 74 18198062693624462883 21150785 3 15719112461241652130 21267235 1 18408324388714303521 21307412 95 17968100854266103963 21682296 61 18412548703961749505 21792961 116 17530685416622289323 23522609 53 18053980399844446713 23559900 14 18261956374364878712 23569917 315 18265619961096609547 23569943 247 18342738507897747323 23576562 1 14346376656724844399 255183 451 18335422378932764716 2851757 41 18410582781445953286 3004659 81 18113901534044193512 3383291 50 18410291415365068018 3991529 128 15213291986883853135 439807 62 18335425673119224694 445580 126 8646772179968182294 4461854 278 17775568646044829246 504579 68 16732984232194848740 5104073 3 11024113161365644412 54039377 194 18343304752037492734 5470011 282 17676775344466062174 5718773 13 18412825781071147886 59755656 215 18040147431733906027 6081469 158 18040432196112025846 636775 8 18187654604185554986 6691757 9 15195272115130658821 9953998 17 12103840164046951045 9962374 69 18271516602498806414 999808 66 18410015424665363838 > 588.68 29.25 2.93 0.94 13.28 1.21 -0.07 -27.4 -3.33 2.59 -0.13 -1.75 -0.2 1.35 > 1283.387 > 323.1 > 2 5 10 $$$$