70499688 -OEChem-04262411123D 47 49 0 1 0 0 0 0 0999 V2000 -5.0303 -0.2694 2.0827 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 -2.5743 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -2.4174 -0.8431 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 -0.6017 -0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 0.1842 0.4953 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 2.3167 0.9859 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 2.7820 0.7833 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 0.5904 -0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3456 -0.6126 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 -1.3547 0.8432 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3735 -1.7138 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 -0.5231 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0172 1.0833 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 1.0571 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 0.5886 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 1.4174 -2.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 1.5163 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 -0.7322 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 3.1134 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 0.8413 -3.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 1.0842 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 -1.1371 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -0.2276 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -3.2838 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 -1.1270 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 1.3939 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -0.3122 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8897 -1.3349 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 -2.4822 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 -2.1833 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -0.9007 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 0.1738 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 0.3322 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 1.9896 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 -2.3331 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 2.1869 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 -1.4061 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 4.1344 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4398 1.1324 -4.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 0.0743 -4.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 1.7829 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 -4.2607 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -2.9420 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -3.4363 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8012 -1.3852 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -2.0317 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 -0.3785 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 2 35 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 70499688 > 0.8 > 2 68 89 63 55 31 78 60 25 52 69 59 50 21 41 73 66 36 62 37 80 47 27 39 81 40 86 28 56 84 12 65 51 76 34 70 90 35 49 44 54 48 33 29 20 11 77 57 58 64 61 19 15 8 71 43 13 67 45 92 85 16 17 53 10 75 72 46 30 74 22 1 82 83 32 23 14 9 24 6 87 42 7 3 79 91 18 5 38 4 26 88 > 29 1 -0.19 10 0.47 12 0.37 13 0.14 14 0.41 16 -0.29 17 0.31 18 -0.15 19 0.47 2 -0.68 20 -0.3 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.36 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 > 6.2 > 11 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 6 14 cation 3 6 7 19 cation 6 15 17 18 21 22 23 rings 6 5 8 9 10 11 12 rings 6 6 7 14 15 17 19 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0433BD6800000002 > 105.4129 > 55.998 > 10764073 3 17765461772200980177 11227688 84 18201159845601922142 11582403 64 16751485809135470433 12236239 1 16917355839572184091 12553582 1 18201440233924843654 12633257 1 18340498845139128443 12714826 92 17894918425309484393 12788726 201 17769924680369523096 13140716 1 18129382773289507978 13402501 40 18335145327186533435 13911987 19 18412829114324570196 14251757 17 18188767224216535479 14251764 30 17024048110436761123 14294032 229 16299492896201439373 14790565 3 17476652343841994184 17357779 13 18342452604582504644 1813 80 17314524806245271147 19433438 38 18114184116283670446 20028762 73 17774727587999941278 20511986 3 17060335215199304177 20600515 1 16663454574735692601 20645477 70 18269539688876167925 20693207 138 18261394502389856092 21033650 10 16589446180686873398 21285901 2 17969221299696381567 21304303 282 17613416867067988244 22112679 90 16200151057778831297 22182313 1 18263348351922577008 23526113 38 18264753386032434749 23557571 272 17821447945781419261 23559900 14 17968372450411727920 23598288 3 16845301557439448593 238 59 18124282078317585303 46194498 28 17968104169611461524 5104073 3 18057901310216923579 57527295 17 18195502836854197733 6049 1 18260821657195989477 9709674 26 17910681969151468990 > 493.87 10.03 3.01 2.32 3.88 0.17 1.93 4.55 -0.33 0.65 -0.03 -3.88 -1.02 3.04 > 1029.292 > 287.1 > 2 5 10 $$$$