24881464 -OEChem-04232402283D 55 57 0 0 0 0 0 0 0999 V2000 -1.3430 -1.1842 -1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7389 1.5308 -0.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9907 -0.0833 1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 -0.1250 0.6881 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 -0.5716 -0.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7932 -0.4679 0.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3322 -1.1923 -0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1009 -2.4991 -0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2179 0.2594 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4276 -0.1381 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 -0.2685 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7330 0.3628 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 0.0841 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9620 -0.0454 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 -0.4874 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2561 0.4354 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 -0.4594 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 -1.1190 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 -1.4611 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 -1.2357 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 -0.0130 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 -1.5654 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -0.3429 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0718 0.8187 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 -2.6806 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 1.4456 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1431 1.5843 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 2.8382 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 2.9768 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 3.6038 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 1.3516 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3346 -0.1395 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3219 0.2746 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4655 -1.2299 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 0.1382 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 -1.3586 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7041 1.4559 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8256 -0.0290 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 1.1744 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 -0.2945 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9036 0.3704 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9961 -1.1362 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 0.4485 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -1.6150 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 0.5898 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -2.1685 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 0.0028 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4766 -1.4174 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -3.6666 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 0.9196 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0475 1.1253 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 3.3274 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8992 3.5733 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 4.6880 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6455 0.2796 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 55 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 43 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 6 16 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 25 2 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 24881464 > 1.2 > 1 48 122 103 34 3 52 82 73 56 74 58 35 125 106 24 46 108 95 117 16 84 25 88 92 26 31 101 64 30 128 127 63 49 9 14 112 115 17 81 28 86 126 124 57 72 13 107 37 43 54 29 6 123 109 94 67 121 42 40 18 66 89 50 96 41 116 19 85 45 105 83 32 22 61 120 77 2 99 114 15 110 102 53 90 38 11 93 69 60 47 39 4 10 21 100 44 76 55 20 129 104 12 62 98 36 80 33 68 91 8 23 70 79 51 5 71 78 27 75 7 97 113 59 111 65 118 87 119 > 39 1 -0.57 13 0.06 14 0.06 15 0.57 16 0.57 17 0.12 18 0.05 19 -0.2 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.02 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.44 30 -0.15 4 -0.55 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 0.59 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 6 -0.39 7 -0.42 8 -0.23 > 12 > 9 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 donor 3 10 12 14 hydrophobe 3 9 11 13 hydrophobe 5 5 7 8 19 25 rings 6 17 18 20 21 22 23 rings 6 24 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 017BA93800000001 > 79.4202 > 45.671 > 10299344 5 18060698382136009095 10411042 1 18122060894260698898 11135609 127 18270956955850242672 11211813 74 18410570708281983953 12089408 11 18131347519449099327 12664476 115 17894910720465229244 13617811 41 15913333498408206400 14251764 46 18413106139082477055 14428016 248 18060143142260853081 15065858 18 18186237326294015435 15183329 4 16917354757245693896 15510794 2 18260833709554710955 15840311 113 18408324393352052180 16120349 18 18411416215384969564 17686467 74 17894067408607223709 20157964 124 18410855482610475980 20501277 180 17702942677135609129 20554085 129 16081081589084581872 20771845 171 17346609564818853318 20812841 46 18260264144786884544 21362267 2 18336813274185494085 22164985 6 18334292077132505447 232437 2 18411138022903177967 23522609 53 17702967901314254456 397830 11 17968950815108341722 437795 160 16660367026495369345 439807 62 18201999919317965897 45270241 37 18411421717607620486 4625314 4 18408321103781766263 59521506 201 17200216347924226416 59682541 35 17603587435642947035 67123 10 18409448086373600359 > 574.87 37.83 2.72 0.97 134.06 1.71 -0.16 10.73 -1 -10.06 0.39 0.51 -0.04 0.22 > 1213.975 > 321.4 > 2 5 10 $$$$