71219295 -OEChem-04242422043D 70 72 0 1 0 0 0 0 0999 V2000 7.0753 -0.7844 -1.7131 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6760 -1.3718 0.9932 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 1.8390 -0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -2.9150 -1.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 -2.7948 0.0478 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -0.9053 0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -1.6133 -1.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 0.0340 0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 -1.3868 0.4534 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7513 1.0655 -0.2583 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8498 -0.1715 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 0.6877 -0.5271 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6946 -0.4653 0.3673 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7427 -1.6569 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 -2.6768 0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3193 2.2239 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 -1.0842 1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1331 -0.8806 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 2.6742 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -2.7658 0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 3.2167 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -1.7156 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 3.5737 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 0.2842 0.4317 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9607 2.7675 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 1.3889 1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 4.9332 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 -0.0051 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -0.4012 1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 0.1103 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 -0.1572 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 -0.5981 -1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 -0.2657 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -0.1835 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 1.4374 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 -0.4571 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 0.1213 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3481 0.4174 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6972 -0.1458 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -3.5437 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9551 3.0983 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5084 1.9259 -2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 -0.7804 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 -1.9663 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6701 -0.2787 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4653 -1.6921 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8264 -0.0438 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2175 -1.2341 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 3.4600 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 1.8521 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 -2.7409 1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 -3.7315 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9317 2.0783 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 2.4966 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0668 4.1074 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 -2.9790 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 0.5802 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 3.1227 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 1.3274 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 1.2348 1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 5.0076 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 5.1471 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 5.7129 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 0.4738 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 -1.1438 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -0.8726 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 0.3749 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 -0.8153 -2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7050 0.1604 1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7474 0.5375 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 12 1 0 0 0 0 3 53 1 0 0 0 0 4 15 1 0 0 0 0 4 56 1 0 0 0 0 5 14 2 0 0 0 0 6 22 1 0 0 0 0 6 24 1 0 0 0 0 7 22 2 0 0 0 0 8 31 1 0 0 0 0 8 33 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 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 30 2 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 32 68 1 0 0 0 0 33 34 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > 71219295 > 0.8 > 1 17 10 33 45 38 26 41 32 47 13 7 42 35 19 34 5 29 48 43 27 20 6 14 44 3 40 2 46 9 36 30 22 12 24 8 4 16 18 25 31 11 39 37 28 21 23 15 > 33 1 -0.08 12 0.28 13 0.06 14 0.45 15 0.28 2 -0.34 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 -0.29 26 0.14 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.52 4 -0.68 5 -0.57 53 0.4 56 0.4 58 0.15 6 -0.43 67 0.15 68 0.15 7 -0.57 8 -0.57 9 0.06 > 5.2 > 10 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 1 8 31 32 33 rings 6 9 10 11 12 13 14 rings > 34 > 6 > 0 > 2 > 0 > 0 > 1 > 4 > 043EB85F00000001 > 71.0505 > 50.75 > 10032420 55 17676756631009119281 10670039 82 18261107461145975519 10864689 126 18338790113965162117 11513181 2 17767124576762097479 11828532 37 18191597552073397471 12104220 1 17846502504242910296 12422481 6 17910365580233110104 12645989 146 18269273637232934863 12788726 201 18261673684328499082 13402501 40 18413108359901971837 13726171 33 18190461562824536153 13811026 1 18343299284164491965 14068700 675 18260833696258618844 14117953 113 18413666916615429109 14251757 5 18334864938952424138 14294032 229 18116155459482140332 14856354 85 17895202137764391059 15082195 135 18338254708686270844 15183329 4 18261402135285440358 15274700 256 18409160027660321032 15328829 1 17604420805248177504 15419008 47 18131911555718471832 16087824 20 18338516327549727489 19319366 153 17676480636062467459 19611394 137 17970081135038159843 19958102 18 18199762345216998878 21792965 78 18127686029575247454 21796203 349 17973198177372409761 23559900 14 18198902707385720465 3103668 31 18335983069316793261 3383291 50 18412265056048403555 340366 18 18058171802614240823 42626532 9 17606977357896447162 4280585 95 18410291415285770904 437815 12 18131071541323989833 563151 74 16199007608946698568 59755656 215 18341615888786489766 59755656 520 16370447765163877906 7237137 82 18334016077663862924 > 661.95 18.46 4.16 1.44 27.26 4.49 -0.03 -8.72 -1.78 -4.01 -0.18 1.49 -0.21 0.97 > 1355.838 > 384.1 > 2 5 10 $$$$