71475607 -OEChem-04262400563D 52 54 0 0 0 0 0 0 0999 V2000 2.4987 -0.4386 -2.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 2.4908 2.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 1.0873 -2.3035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 -0.6452 2.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 0.7707 -0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 1.8941 0.7723 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 1.2831 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 -0.4044 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -1.6594 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 1.2491 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6269 1.1751 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -0.0288 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 -2.6717 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 0.4431 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 1.9463 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 0.2931 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 -3.9549 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 -0.1515 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4093 0.6699 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 0.5343 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 0.0833 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 -0.2671 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -4.9797 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 -0.5823 1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8656 0.8659 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3223 -0.0384 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1711 0.7438 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3993 0.2920 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 2.3287 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 0.7388 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 -2.1687 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -1.4734 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 0.3973 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 1.9509 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8357 0.1322 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 1.5994 -0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 -2.2579 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -2.9200 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 1.3206 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2029 2.3199 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 -4.3905 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -3.7280 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 -4.5889 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0865 -5.8887 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 -5.2544 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -0.2462 2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -0.0201 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 -1.6652 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 1.2211 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 -0.3888 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0092 1.0014 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4154 0.1969 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 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 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 71475607 > 0.8 > 1 14 11 6 8 9 10 16 4 15 13 5 7 3 12 2 > 31 1 -0.57 10 0.36 11 0.3 12 0.62 14 -0.15 15 0.57 16 0.01 18 -0.12 19 0.47 2 -0.57 20 0.09 21 0.09 22 0.47 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.37 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 -0.73 7 0.3 8 -0.12 9 0.14 > 7 > 10 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 4 8 9 13 17 hydrophobe 6 16 18 19 20 21 22 rings 6 20 21 25 26 27 28 rings 6 5 6 7 10 11 15 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 72 > 0442A19700000001 > 94.4964 > 50.768 > 11331351 85 17192365434714941698 11475781 23 16951388950784707359 12236239 1 16558758909787275805 12597179 24 18333448772102323074 12633257 1 16877940568061935117 12730499 353 18410860957728758630 12788726 201 16387887875191445170 13533116 47 18339364054960972227 13540713 4 17824534180568371925 13631057 29 17984975145338831695 13911987 19 18264226861786978076 13955234 65 18340762646351861066 14528608 73 16702024209439342837 14932702 115 13900777635402514404 15064986 96 18187912947386178002 15219462 58 18196117493781576651 17349148 13 17167860893854122101 17913733 40 18410855469013814018 17980427 23 17168424998964043910 1813 80 17556583141166884534 20511986 3 16773789303340708216 20567600 254 18341895229580795704 21033648 29 18266451195770173208 21049683 118 17843658171326592322 21859007 373 13985757609339850327 22149856 69 17823441335595203841 22182313 1 17604452716354487755 23402539 116 17095522946047500437 23557571 272 17676771981068949165 23559900 14 17459484263857567639 244849 19 17679561368827599558 249999 5 18337105679758416322 3680242 22 15936411122315372269 4093350 32 18336541608918237987 4340502 62 18343305894214242487 44802255 64 17175513564279056558 469060 322 18117273877360514927 474 4 17560803298706366816 495365 180 18408041788625083266 5104073 3 17749956540682775385 59755656 215 17676774184519151142 59755656 520 18131069380965652238 6823239 73 17241058586897930790 7226269 152 17530679922969299181 7495541 125 11600005444513313244 9709674 26 17531545199960131391 > 542.79 13.5 3.27 2.13 9.15 5.96 0.47 -6.61 0.25 -7.48 0.4 0.02 -0.76 2.23 > 1161.938 > 297.6 > 2 5 10 $$$$