399362 -OEChem-04252406463D 74 75 0 1 0 0 0 0 0999 V2000 -2.4984 -0.7707 1.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 1.9095 -1.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 0.0062 -0.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1229 1.0400 0.9989 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 1.9633 0.8468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 3.3384 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 -2.1281 -1.4509 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.4360 1.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -1.5466 1.7147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 -1.1290 -1.9322 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -1.8003 -2.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -1.1612 2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 -1.8222 0.8253 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5825 1.0075 -0.9333 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4659 -2.1751 2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -0.7266 -2.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -2.5083 1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -0.1865 -1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 -1.2060 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 0.5541 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 -1.2835 -3.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -3.0987 -3.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -0.1909 3.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 -1.9719 2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 -2.8674 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 1.6612 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 -0.1621 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 3.2585 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 1.3076 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 3.8587 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 3.3376 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 3.9285 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -2.9047 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -2.7268 3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -0.5644 -3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 0.2286 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -2.8983 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 -3.3521 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 0.1904 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 -0.7801 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 -3.1116 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -0.7670 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -1.0291 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -2.0304 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 -1.1061 -4.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 -2.0053 -3.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 -0.3419 -3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -2.9067 -4.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -3.5908 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 -3.8246 -3.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 0.5357 3.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 0.3750 3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -0.7324 4.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 -2.6818 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7669 -1.3126 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 -2.5414 3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -3.7799 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 -3.1429 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 -2.4850 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 2.1494 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0257 2.4258 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 0.9312 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 -0.6685 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -0.2445 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 3.8177 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 3.3079 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 1.7572 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 1.4198 2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 4.9479 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 3.5955 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 3.4146 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 3.8603 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 3.7112 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 5.0120 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 29 1 0 0 0 0 5 31 1 0 0 0 0 6 30 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 8 42 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 43 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 44 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 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 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 30 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 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 M END > 399362 > 0.8 > 1 6 4 2 5 3 > 30 1 -0.56 10 -0.9 11 0.3 12 0.3 13 0.34 14 0.34 15 0.27 16 0.27 17 0.27 18 0.27 19 0.57 2 -0.56 20 0.57 27 0.28 28 0.28 29 0.28 3 -0.57 30 0.28 31 0.28 32 0.28 4 -0.57 41 0.37 42 0.37 43 0.36 44 0.36 5 -0.56 6 -0.56 7 -0.73 8 -0.73 9 -0.9 > 4 > 14 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 3 11 21 22 hydrophobe 3 12 23 24 hydrophobe > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0006180200000001 > 96.5219 > 71.078 > 10165383 225 16953940061877898476 10721379 63 16615282861525734103 10816530 23 17774454870171227824 11578080 2 16733253574094878652 12107698 1 17979656828283403862 12156800 1 17035030813937658150 12293681 4 17830482787746435164 12717326 25 16977819986109364618 13615921 28 17974552891318398448 13642711 20 16824168127530434531 14251757 17 17333974891477133407 14279260 333 17685805771100022276 15274700 242 18259991479526427452 15403338 16 18044099179624433987 16114785 44 17687701049497763792 17921350 177 18335433326313551349 19930381 70 15603166043788637257 20397935 3 15309292183784369325 20764821 26 17107084010134991465 23419403 2 16907215877058545294 238 59 15462395574706821989 25222932 49 17900007064334237739 3493558 16 16473543434466859611 35225 105 17550337962096250664 392239 28 17249514114688197763 469060 322 13610250387480711272 484985 159 16955318505645890866 513532 50 16975042533431768181 539174 4 17241061954120590531 57091435 65 17681016014031489480 58250162 1 16676153478458586037 6438718 38 17980448227906158322 81228 2 17033543286722112522 > 603.41 5.78 4.79 4.02 0.61 4.57 -1.73 0.23 3.58 -2.12 -0.72 0.83 -3.33 -2.71 > 1200.588 > 352.1 > 2 5 10 $$$$