53301585 -OEChem-05092414413D 76 79 0 1 0 0 0 0 0999 V2000 -2.6685 1.8245 -0.3260 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -0.2035 -0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6089 -0.0307 0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 1.4534 -1.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 2.9975 0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -2.3699 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 2.7553 -0.0405 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.9758 0.4732 0.7191 N 0 0 1 0 0 0 0 0 0 0 0 0 4.2208 1.8262 -0.5249 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4280 2.7429 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 4.0442 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 3.8227 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 0.3740 1.2100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8297 2.5245 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 -0.8717 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 -0.9255 0.2708 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5302 0.7620 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 2.0658 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 -0.4681 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 1.0413 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 1.2742 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 3.5430 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7206 -0.2621 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3654 -0.2483 2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 3.3193 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 -2.3663 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5186 -1.1645 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0329 -0.9806 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8322 -1.9244 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4647 -3.6853 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 -3.6188 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 -3.4565 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6624 -3.7195 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 -3.3949 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0559 -3.6579 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 -3.4956 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9557 1.3581 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3972 2.2391 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3422 3.2003 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 4.8218 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 4.3483 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8227 4.7381 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 3.4616 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 1.3767 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 -1.6555 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -1.0879 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 -0.5305 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 0.1043 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 1.2100 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -1.5381 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 -0.1965 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 0.4574 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 4.5327 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9741 0.7875 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0110 -0.4829 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 -1.3082 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 -0.1693 3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 0.2735 3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 4.1400 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -2.9854 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 -2.7818 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2681 -2.2125 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2168 -0.9657 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -0.6664 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3353 -1.1371 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2941 0.0535 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5828 -1.7739 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9048 -1.7475 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6260 -2.9683 -1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -4.1292 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 -4.3221 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -3.3739 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1324 -3.8435 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -3.2667 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 -3.7346 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8356 -3.4459 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 64 1 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 13 44 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 26 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 52 1 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 72 1 0 0 0 0 33 35 2 0 0 0 0 33 73 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 36 1 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 53301585 > 1.2 > 1 41 23 67 51 30 43 10 52 15 59 53 45 11 64 61 18 65 33 29 42 57 19 50 32 7 4 46 3 47 39 5 63 49 56 35 20 38 54 17 55 26 13 36 22 2 44 24 34 66 21 58 25 28 48 16 6 31 62 27 40 14 9 60 12 8 37 > 37 1 1.45 11 0.37 13 0.36 14 0.1 15 0.36 16 0.28 17 0.28 18 -0.01 2 -0.36 20 0.08 21 -0.15 22 -0.15 25 -0.15 26 0.28 3 -0.68 30 0.42 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.65 5 -0.65 52 0.15 53 0.15 59 0.15 6 -0.56 64 0.4 7 -0.84 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.85 9 0.37 > 12.8 > 13 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 4 19 23 27 28 hydrophobe 5 7 9 10 11 12 rings 6 14 18 20 21 22 25 rings 6 31 32 33 34 35 36 rings 7 1 2 8 15 16 18 20 rings > 36 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 032D515100000001 > 100.3212 > 66.004 > 10050765 1 18338516336202764141 1100329 8 17762344613148687408 11409948 41 18341600569561214087 14068700 675 18339641127976064683 14725015 67 18187920639382383138 14784336 7 17988079019002223409 15264996 44 18271257049489018182 15320294 125 17970608883787554928 15328684 2 17346334665585240211 15351339 4 18263658286317448438 15927050 60 18268715098300512774 16067689 302 18339087094528204691 17852330 134 18265597829224202733 19611394 137 18116732733183279218 19841028 212 18410292519857295987 20721686 56 18335426733454297522 20771845 171 18041002881370222917 21344244 246 18410855499674696931 21792938 131 18410855456466405472 22311459 1 18338517572858056653 23559900 14 18193269694405157368 392239 28 18048327643251288034 45266715 3 18187363277192145259 50009960 94 17968926471677034250 5265222 85 17974306609884662052 5309563 4 18266463092765766274 5776283 40 18265074573458627452 59755656 215 18336834177257592557 6004065 56 18409167680380432539 6700243 42 17268089951650303766 9555976 147 17345202095403977489 > 705.4 19.61 6.57 1.23 44.92 1.23 0.35 11.2 -3.35 -14.32 -0.01 0.99 0.51 -0.86 > 1457.554 > 403.5 > 2 5 10 $$$$