18771211 -OEChem-04192417503D 60 64 0 0 0 0 0 0 0999 V2000 3.7086 -0.9291 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 0.2145 -1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 1.0673 1.3756 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7824 2.5252 1.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -1.0141 -0.5533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 0.8790 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8383 -0.1240 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -0.5729 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 0.5984 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 2.0399 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -1.3754 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 -0.2505 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -2.1781 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 -0.9923 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 -2.4987 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 -2.9240 -1.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 1.7724 2.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 1.4460 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 -0.6326 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 -2.0301 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 -1.3175 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0471 0.4614 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -1.3489 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 -2.7464 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 -2.4058 2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 -0.3102 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 0.2203 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0644 1.7502 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 -0.4840 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 0.7876 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0720 1.2730 -2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5868 2.8029 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0905 2.5643 -1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8995 0.4521 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 1.7238 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9397 1.5561 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 2.2953 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 2.9459 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 -2.4487 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 -3.1674 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -3.8349 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 0.9308 2.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 2.6545 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 1.5384 3.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 -2.3296 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 -2.3087 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 -1.3610 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4159 -1.0979 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 -3.5696 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 -2.9636 2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -0.7806 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 1.9532 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8495 -1.3388 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 0.9307 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4644 1.0872 -3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6005 3.8085 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4969 3.3839 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6675 0.3221 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9838 2.5839 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7390 2.2854 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 34 1 0 0 0 0 29 53 1 0 0 0 0 30 35 2 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 36 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M CHG 1 3 -1 M END > 18771211 > 1 > 1 57 27 22 40 28 43 44 38 48 56 45 51 35 47 39 25 61 26 11 52 54 3 49 23 59 60 10 36 13 53 41 32 7 37 5 18 50 21 46 62 31 30 17 19 58 63 55 12 4 29 8 42 15 9 24 64 33 2 20 34 6 16 14 > 50 1 -0.36 10 0.18 11 0.12 12 0.57 13 -0.18 14 0.09 15 -0.15 16 -0.15 18 1.03 2 -0.57 20 -0.15 21 0.42 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 39 0.15 4 -0.9 40 0.15 41 0.15 45 0.15 48 0.15 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.18 60 0.15 7 -0.24 8 -0.2 9 -0.23 > 8 > 12 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 18 anion 5 5 6 7 8 9 rings 6 14 19 20 23 24 25 rings 6 22 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings 6 5 8 11 13 15 16 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 011E6D0B00000001 > 122.4745 > 61.096 > 10290309 65 18339655463760169622 10675989 125 17686058293374083077 10835480 77 18261109647410916886 10906281 52 18200038326492330323 11135926 11 18201446852121183299 12838862 33 18059839681246158312 13383668 251 17915173744580990867 13690498 29 18191026897038356915 13811026 1 18411139113302547278 13911987 19 18131348596589332503 14840074 17 17418379081993388894 14856354 85 17603307085177950363 14931854 50 18060426807428324116 15183329 4 16630527345357566636 15361156 5 18412257325170633173 16994733 274 17458347476920857716 18608769 82 18187374251139600059 19319366 153 18410289225638764578 21033650 10 17603304877933857361 21792961 116 18341616989062670534 21814621 53 17168433644727857818 23559900 14 18412821391504094177 23569914 152 16692178877497266621 23569943 247 16198766614190253582 23576562 1 18128525149503038780 24771293 8 16917063387460899224 24771750 20 17911803793235042404 249057 25 16516261749975613279 3178227 256 18200891676417602138 350125 39 18131358509700931664 3918712 181 17534608327939869677 4073 2 18259707778665257611 4144715 1 17894926156129551034 4169191 19 18411704266141622908 5265222 85 18041283291548705930 550186 72 18130235856721455928 57527295 17 18200298928634974575 6009941 240 18113900442436756674 6086070 43 17846206812860736209 6328613 192 18260546701589231220 6691757 9 13695872584163125264 > 712.4 19.63 3.13 2.07 24.65 0.45 -0.28 -8.98 4.93 -2.99 -0.15 -2.14 -0.33 3.38 > 1591.147 > 377 > 2 5 10 $$$$