45051831 -OEChem-05072400373D 70 73 0 1 0 0 0 0 0999 V2000 -1.1597 -4.0241 -0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 0.3366 2.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 0.3362 -2.0606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 3.4643 -0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 0.1622 -1.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 -0.4539 0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3040 -0.9487 0.9808 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0353 -1.6538 0.0851 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4516 -0.2780 0.1943 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4239 -2.4976 1.0695 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3912 -2.8569 -0.6661 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6081 0.7598 1.0874 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4814 0.0511 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -3.1064 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 0.8828 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 -2.9574 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -1.3269 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 1.5338 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 -3.7764 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 1.2847 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 -1.3867 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 1.6601 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 -1.1090 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 2.3892 0.2078 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5290 0.1991 -0.1859 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8509 1.4595 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 0.6884 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 2.2532 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 3.0239 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0093 0.1757 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8094 1.0606 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 2.6254 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8365 2.0292 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 -0.5989 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 -1.9947 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -1.0011 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 -2.8395 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -2.7076 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1986 1.4917 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 0.4761 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 0.5994 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 1.7557 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -2.7392 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -4.0393 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -2.4708 2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -1.0574 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4892 2.0290 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -3.9516 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -4.1692 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -4.1909 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 1.1332 2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 -1.6633 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 1.1496 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7447 -1.0944 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 -1.9610 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4977 0.2277 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1502 1.1686 -1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6003 2.0667 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 -0.0696 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 2.7277 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 2.2880 1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 3.7755 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8892 3.5508 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5214 1.0779 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1245 0.1179 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5201 -0.6868 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3201 3.9317 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7334 0.5958 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 3.3799 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7816 2.3190 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 50 1 0 0 0 0 2 12 1 0 0 0 0 2 51 1 0 0 0 0 3 13 2 0 0 0 0 4 24 1 0 0 0 0 4 67 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 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 11 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 21 2 0 0 0 0 17 46 1 0 0 0 0 18 22 2 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 27 59 1 0 0 0 0 28 32 2 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > 45051831 > 0.8 > 1 4 5 3 2 > 42 1 -0.68 10 0.14 11 0.42 12 0.42 13 0.57 14 -0.28 15 0.14 17 -0.29 18 -0.29 19 -0.3 2 -0.68 20 -0.14 21 -0.29 22 -0.29 23 0.14 24 0.42 27 -0.15 28 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 4 -0.68 40 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.4 51 0.4 52 0.15 53 0.15 59 0.15 6 0.06 60 0.15 67 0.4 68 0.15 69 0.15 70 0.15 8 0.14 9 0.3 > 3.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 donor 5 5 6 7 9 13 rings 6 20 27 28 31 32 33 rings 6 6 7 8 10 11 14 rings > 33 > 9 > 0 > 2 > 0 > 0 > 1 > 2 > 02AF6FB700000001 > 106.3204 > 56.138 > 10411042 1 17547289364171698671 10759866 29 18271241625812856699 11007060 377 18198065970426534336 12107183 9 18335130961601772002 12236239 1 18041274482512369234 12390115 104 18272098196525626953 12422481 6 17822561703947604108 12788726 201 18060420213682496355 13140716 1 17904768030933899523 13631057 29 18271803579724060573 13726171 33 17489318434510443505 13757389 114 18124040289039507134 14790565 3 18409729582086818620 14840074 17 17603585270304632460 14856354 85 18267024049575171111 15064981 194 17535204559625651316 15163728 17 18410866455534726604 17980427 23 17822020829915438621 19611394 137 17824554191259087843 21033648 144 18187363178175548269 21756936 100 18272359906585002860 23559900 14 17771902731931628103 27425 322 17823980035788991801 3411729 13 18334572425973319494 350125 39 18339072684232067978 4058900 60 18334858311775942122 469060 322 18266199382011039427 5104073 3 18263087609406411481 5265222 85 18197217160018047484 5486654 2 18342174509670858613 59755656 215 18272938232721602750 59755656 520 18410568530959990062 6034566 193 17605852519210568428 9981440 41 18408892849385144019 > 650.67 14.58 4.37 1.43 4.35 2.58 -0.23 -13.98 2.38 0.29 0.35 0.36 -0.01 -1.97 > 1376.449 > 360 > 2 5 10 $$$$