5284537 -OEChem-05042401043D 53 57 0 1 0 0 0 0 0999 V2000 2.8761 3.5306 -0.4265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 -0.3253 -1.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 -0.6092 -0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 -0.1387 0.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.4220 0.6632 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5840 -0.4138 0.1361 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6947 -1.7779 0.3590 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4107 -0.2417 0.2630 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5000 0.9178 -0.2229 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1358 0.9245 0.4807 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1139 -1.8320 -0.1228 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9914 -2.2449 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 -1.6283 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -1.5696 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 0.0777 -0.5563 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4055 2.1423 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 0.7793 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 1.6167 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 -0.2421 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 2.1067 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 -0.1843 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 -0.5870 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 2.0351 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 0.6772 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -0.6279 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 -1.9630 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 -0.4743 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 -2.5489 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 0.7858 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 0.9935 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 -2.6315 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -1.6028 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 -3.3020 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 -1.6973 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -2.5607 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 -1.7118 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 -2.4204 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 2.9462 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 2.5487 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 1.9668 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1111 2.0307 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1688 -0.3141 2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 0.7253 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 -1.0232 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2297 3.0747 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -0.2260 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 0.7231 2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.0383 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 1.5145 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 -1.2608 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5295 -1.8379 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3609 -2.6326 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 -2.4324 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 50 1 0 0 0 0 3 22 2 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 5284537 > 0.6 > 1 2 > 24 1 -0.14 10 0.14 11 -0.1 12 -0.2 15 0.34 17 -0.14 2 -0.68 20 -0.29 22 0.56 23 0.14 24 -0.14 25 0.45 26 0.06 28 0.1 3 -0.57 31 0.1 32 0.1 33 0.1 4 -0.57 45 0.15 49 0.15 5 0.23 50 0.4 7 -0.19 > 2.2 > 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 8 9 15 16 18 rings 6 5 6 10 17 20 23 rings 6 6 8 9 10 13 14 rings 7 5 7 11 12 17 22 24 rings > 26 > 8 > 0 > 0 > 0 > 0 > 1 > 4 > 0050A2B900000001 > 93.0798 > 40.683 > 10366900 7 17530402832562873417 11796584 16 16774080669668851503 12166972 35 18201720669414019624 12236239 1 17846784026680122529 12403259 226 18408878521311155013 12403259 415 18202272585570012177 12553582 1 18411688885657650200 12788726 201 18122058706872073688 13009979 54 17845101675163569008 13140716 1 18120930870055754128 13224815 77 18113334198174464209 13533116 47 18201439245992850825 13583140 156 16588027921918342258 13944108 23 16096256726771249549 14739800 52 12757426211036128766 15163728 17 15503758721571460319 15196674 1 18337671918970477460 16945 1 18337392742133781152 17349148 13 18272365369271661371 17492 54 18188508955570773636 17492 89 18412541007575852415 17844677 252 18411423899551246113 1813 80 18129676196585355940 18186145 218 17749383741841517833 18681886 176 18341890814654946458 19862831 5 18333731282329175224 200 152 18201719531152486834 20645477 70 18335416923896608148 20775438 99 17479702328835904311 21033648 29 17531235184688251989 21267235 1 18411145726966432270 221357 26 18408601448749399045 221490 88 18336270136113186256 22149856 69 18268441312069376579 22393880 68 18114451293330025293 23402539 116 18339640028263736406 23522609 53 18124909882378292417 23559900 14 18341041982271035537 2838139 119 15214170603384224086 3004659 81 18335698355749306189 312423 11 18341059570457674137 3380486 145 17756446098727818963 350125 39 18409733924509998345 4280585 95 17765160471497541254 46194498 28 18336266824867559196 463206 1 18129657629125705023 474 4 17096092518740648724 5104073 3 18339921519760934057 5281201 14 18335701624256328997 633830 44 18261664918479608343 7364860 26 18340204193582483488 9709674 26 18335139825549269715 9981440 41 17471014048446834984 > 519.33 11.14 2.76 1.22 3.63 1.54 -0.37 -3.4 2.49 -1.78 0.55 0.26 -0.25 -0.05 > 1129.378 > 284.7 > 2 5 10 $$$$