38383404 -OEChem-04252413213D 44 46 0 0 0 0 0 0 0999 V2000 3.5431 1.2551 1.6391 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7119 -1.0014 -0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -1.1111 1.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1078 0.1334 -0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 -1.0529 -0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 -0.1716 0.3522 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3263 0.8021 1.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 -1.0400 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 -1.1218 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 -1.0866 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -1.0616 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 -1.0053 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 -1.0143 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 -0.1496 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 -1.0488 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 -0.9926 -1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -2.1850 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 2.0008 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 -2.2427 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 -1.2204 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 2.4403 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 2.1446 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 -0.3856 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 3.0238 -1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 2.7278 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 3.1675 -1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6672 0.1960 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -1.0319 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -1.0940 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 -0.9872 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -1.0941 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 -0.9651 -2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 -2.9788 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 -3.0626 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8643 -1.2188 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 2.3433 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 1.8097 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 -1.1374 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7414 0.4479 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 3.3665 -2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 2.8381 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 3.6207 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9384 0.8388 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2332 1.2363 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 6 14 1 0 0 0 0 6 20 2 0 0 0 0 7 27 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 27 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 38383404 > 1 > 1 19 48 4 69 27 62 44 23 58 46 41 9 61 5 28 50 66 43 67 60 38 2 34 30 40 51 56 16 35 37 18 31 63 45 6 24 33 54 3 47 70 64 32 10 52 17 13 8 49 55 59 57 65 29 7 36 42 25 68 14 21 22 53 71 12 20 11 15 26 39 > 42 1 -0.2 10 0.54 11 -0.15 12 -0.15 13 0.08 14 0.41 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.55 6 -0.62 7 -0.8 8 0.12 9 0.09 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 18 21 22 24 25 26 rings 6 6 9 14 17 19 20 rings 6 8 11 12 13 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0249AF2C00000001 > 87.6951 > 45.68 > 10688039 33 18188208706790917100 11045977 3 18041001773980972763 11421498 54 16588578700182535088 11578080 2 15937839508247314140 12107698 1 18410855430575191281 12156800 1 17838932276728768660 12166972 35 18131069333921549945 12236239 1 17704068521022473311 12422481 6 18271810095058034585 12617007 42 18334579066493373476 12633257 1 17532633832245641729 14464042 87 18059861657860836073 15081414 286 18336537335099354556 15420108 30 17625235878911856904 15840311 113 18059855074013451377 15849732 13 18060138734527200399 17357779 13 18339627980949043052 17818456 19 17989492913725226953 1813 80 18409730647565515446 18335252 114 18201428156999079357 19377110 9 11602813576300365279 21503847 285 18408038533018423243 21641784 216 18189352212417592084 21774942 28 15697452005704000057 21792961 116 17823125749397637446 23559900 14 18413105091485127011 249057 3 18413388752658245959 2838139 119 17917991668856267641 338550 245 18408045100419843433 397830 11 17969515973402908027 4144715 1 18338807805552503123 4340502 62 8718823189093485570 513532 50 17417820586005625020 5283268 108 18334570239945599284 57724786 102 18115027540539365389 70251023 43 18195813960444638386 > 526.95 14.31 3.19 1.49 24.68 2.76 0.05 -4.1 -1.93 -3.52 1.03 0.1 0.31 -0.08 > 1124.867 > 292.6 > 2 5 10 $$$$