60189128 -OEChem-04172422173D 68 72 0 1 0 0 0 0 0999 V2000 5.6683 -2.4669 -1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -0.8435 -1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 4.1019 -0.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 -1.9261 -0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -1.1593 0.6508 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.3294 -2.2809 -0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -2.7128 -0.1141 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3146 -1.5504 -0.6118 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6726 -2.3995 -0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5738 -3.0319 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 -2.8440 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 -0.2015 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -0.0666 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -2.3041 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -1.6242 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 0.9341 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 -1.0311 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 -2.0953 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4426 1.2155 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 2.1849 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 -0.9061 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -3.3758 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 2.3244 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -1.1982 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 -3.6638 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6598 -2.4703 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 3.3313 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 3.1621 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0628 4.6059 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 4.2674 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 5.7112 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 5.5420 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 2.7714 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -3.5890 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -1.5112 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 -3.2291 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -2.3349 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -4.0443 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -3.7961 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -2.4246 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 -1.3439 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -3.1080 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 0.8278 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 -2.0001 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0987 -0.6441 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 -0.3710 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 -1.8723 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 1.3841 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -2.8249 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 -0.0282 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 -0.6525 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 -3.2748 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -4.2330 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 3.2684 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 -0.3507 1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -1.2975 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 -3.9262 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5946 -4.5359 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6069 -2.3128 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9118 -2.6859 2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0281 -2.4113 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 2.1695 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 4.7825 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 6.7030 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 6.4066 -0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6433 2.8250 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 2.3497 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 2.1379 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 61 1 0 0 0 0 2 15 2 0 0 0 0 3 30 1 0 0 0 0 3 33 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 49 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 34 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 23 2 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > 60189128 > 1 > 1 9 10 6 3 16 7 4 15 11 14 12 13 8 2 5 > 33 1 -0.68 11 0.3 12 -0.14 13 0.1 14 0.28 15 0.69 16 -0.15 17 0.37 18 0.3 19 -0.15 2 -0.57 23 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.28 4 -0.66 43 0.15 48 0.15 49 0.37 5 -0.84 54 0.15 6 -0.73 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 8 0.44 9 0.37 > 8.2 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 5 4 7 8 10 11 rings 6 12 13 16 19 20 23 rings 6 18 21 22 24 25 26 rings 6 27 28 29 30 31 32 rings 6 5 7 8 9 12 13 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 039669C800000001 > 105.4272 > 56.054 > 10050765 1 18122621662138651354 10074138 170 17471818473850290826 10483366 6 17977965793219372948 1100329 8 17257639033498541866 11014199 57 18411136939642640837 11621639 254 17831063184305101622 12422481 6 18131361799672091667 12788726 201 18335141982161006802 13140716 1 18338217298735281232 13540713 4 17915728783916990674 13590594 115 18410863148135952731 1361 2 17472982178623313545 13785724 45 18341063994405682527 138480 1 15097047939695060965 14028597 1 17750212778394660722 14114211 80 17112427065467865997 14790565 3 17475232406199614236 14849402 71 18120939678796164682 15081414 286 18267584783124565366 151778 21 17544471316137876593 15320467 1 17833548273599413849 15400415 2 17041198512447014117 15968369 153 18129363960736808340 16993438 75 17903090936298592961 18785283 64 18049156966891829530 19930381 70 17976815716719275491 20028762 73 16683424527552507103 20739085 24 18268424814540517632 24771293 8 18057595676465845122 373842 8 18411419540734473353 463206 1 18338795590227838521 474 4 17908138033999153723 6086070 43 18046312419195959759 6371009 1 16756322753810963961 9777508 108 18051683357049908808 > 646.57 10.22 8.47 1.19 9.34 14.41 0.04 -12.47 -1.57 -0.39 0.76 -0.2 -0.98 1.01 > 1394.704 > 354.7 > 2 5 10 $$$$