11620162 -OEChem-03292405173D 66 66 0 1 0 0 0 0 0999 V2000 4.8699 1.1417 1.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 -1.1870 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 -2.3757 0.9725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 1.8694 1.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 0.1635 3.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 3.1014 -2.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 -0.9386 -2.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 -0.9921 1.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 2.1842 -0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2408 -1.0093 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9575 1.0824 0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 1.6206 -1.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 -2.5159 -0.6301 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 -0.3173 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 2.8347 1.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 -0.4706 -0.2160 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2476 0.9985 -0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1850 -1.0827 0.5049 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6383 -0.2036 1.6766 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7117 1.7679 0.6878 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9399 -0.7036 2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 -2.2876 -1.2320 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1696 2.6221 -2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -3.3794 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -1.8312 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 3.0745 -2.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -2.2404 -0.6356 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1267 -1.1237 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 0.7856 0.7809 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6675 -3.4827 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 1.0235 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0171 -0.1848 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 1.9941 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4848 0.0618 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -0.5321 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 1.0284 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 -1.2199 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 -0.1888 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 2.7868 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 -1.7190 2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7535 -0.6841 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 1.3412 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9705 -2.7155 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -2.2590 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 2.6663 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 -3.6970 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -4.2507 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 -3.0147 -3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1251 -0.1706 3.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -3.1986 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 2.2280 -2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 3.8455 -3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 3.4893 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -1.9003 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 0.5563 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 -4.2908 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7418 -3.2707 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -3.8500 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6177 -0.4666 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 1.2825 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 1.8979 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 -0.4062 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 -1.0628 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 2.6634 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 3.6715 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1943 -0.8575 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 18 1 0 0 0 0 3 44 1 0 0 0 0 4 20 1 0 0 0 0 4 45 1 0 0 0 0 5 21 1 0 0 0 0 5 49 1 0 0 0 0 6 23 2 0 0 0 0 7 25 2 0 0 0 0 8 28 2 0 0 0 0 9 33 2 0 0 0 0 10 34 1 0 0 0 0 10 66 1 0 0 0 0 11 34 2 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 12 42 1 0 0 0 0 13 25 1 0 0 0 0 13 27 1 0 0 0 0 13 50 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 59 1 0 0 0 0 15 33 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 54 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 11620162 > 1.2 > 1 32 29 13 48 44 40 19 20 36 35 42 45 23 17 46 27 37 12 26 3 33 11 31 49 25 38 16 8 28 47 34 21 9 41 43 15 2 6 5 30 22 18 14 4 39 10 24 7 > 40 1 -0.56 10 -0.65 11 -0.57 12 -0.73 13 -0.73 14 -0.73 15 -0.8 16 0.28 17 0.3 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.34 23 0.57 25 0.57 26 0.06 27 0.36 28 0.57 29 0.36 3 -0.68 32 0.06 33 0.57 34 0.66 4 -0.68 42 0.37 44 0.4 45 0.4 49 0.4 5 -0.68 50 0.37 59 0.37 6 -0.57 64 0.37 65 0.37 66 0.5 7 -0.57 8 -0.57 9 -0.57 > 16.2 > 20 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 34 anion 6 1 16 17 18 19 20 rings > 34 > 7 > 1 > 0 > 0 > 0 > 1 > 16 > 00B14F4200000001 > 70.3629 > 101.63 > 12107698 1 17894630340288824073 12633257 1 18113336431541874318 13165054 146 13037765457387782586 13965767 371 18271791420724873934 14294032 229 17559113396352619703 15274700 34 18261962963778335539 1979834 28 18342745095780759413 20739085 24 18043232722039314652 20764821 26 17986383597594258217 22149856 69 17987261996828739779 23559900 14 18129680615801632239 238918 7 18048863109930430900 437815 12 13551191065619753451 > 615.22 16.17 3.95 2.53 27.21 0.36 -0.17 -1.85 12.3 -1.2 -2.72 -4.72 -0.88 -0.77 > 1235.277 > 356 > 2 5 10 $$$$