24810746 -OEChem-04252413013D 62 65 0 0 0 0 0 0 0999 V2000 2.0203 2.4576 1.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 -0.8933 -0.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 -0.8247 1.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 0.8341 -0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 -1.2330 -0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -1.0326 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -1.8906 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -0.9623 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 -0.1707 -2.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -2.5204 -1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -1.6555 1.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -1.1836 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 -0.4502 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 -0.9130 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -0.0787 -3.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 -3.2542 -2.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 1.3406 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -0.7967 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 1.7125 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 -0.5382 3.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 0.4428 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -1.6412 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 2.5501 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 1.7266 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 0.8401 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 -1.2505 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -0.0109 1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 3.4018 -1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 2.5782 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 3.4159 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 -1.8727 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -2.9109 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -1.6873 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 0.0169 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0913 0.7871 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -0.6694 -3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -2.5798 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 -3.1127 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -1.1476 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 -2.6332 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -2.2368 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6897 -0.5813 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0042 -1.9176 2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3471 -0.2153 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -1.0629 -3.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 0.4058 -3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 0.5169 -4.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 -2.7443 -3.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -3.5194 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 -4.2165 -2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -1.2994 4.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 0.4221 3.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0322 -0.4375 4.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -2.6139 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5763 2.5672 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 1.1206 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 1.8042 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -1.9141 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 0.2935 2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 4.0579 -2.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 2.5974 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 4.0814 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 13 2 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 23 28 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 24810746 > 0.8 > 2 7 8 3 9 6 1 5 4 > 34 1 -0.57 11 0.27 12 0.27 13 0.45 14 0.27 17 0.54 18 0.18 19 0.12 2 -0.81 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 4 -0.24 5 -0.63 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.33 60 0.15 61 0.15 62 0.15 7 0.27 8 0.27 > 7.2 > 9 1 1 acceptor 1 15 hydrophobe 1 16 hydrophobe 1 2 cation 1 3 cation 6 18 21 22 25 26 27 rings 6 19 23 24 28 29 30 rings 6 2 3 7 8 11 12 rings 6 4 5 13 17 18 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017A94FA00000002 > 138.9016 > 45.707 > 10764073 3 18124046628089060059 11115154 58 13984662603412634415 11421498 54 16520795110000732117 11578080 2 17554081781871561949 12156800 1 17754488705393462463 12403814 3 18201988962967267386 12422481 6 18269292196065578897 12633257 1 17917435362293872936 12788726 201 17823156599767442408 13135754 10 17968378940022786504 13140716 1 18053647355669230902 13583140 156 18267857303463644906 13911987 19 17109567210165603428 13965767 371 17987257580732005459 14840074 17 18195255627010808744 15163728 17 14835587823921342075 15775530 1 17837792031541570663 16945 1 18131070488787496542 22121540 332 17340443374313678233 22182313 1 18129666271053195454 23419403 2 17097200869020508789 23559900 14 15793142695863913947 2748010 2 18129102208608214518 3052486 1 17899734252085308337 3380486 145 18200316516014186249 350125 39 18341880927408759056 35225 105 17827042205103706441 376196 1 17548109161806535900 484985 159 17096349662389913922 5104073 3 18266435661226223288 513202 73 18335702681193349858 6992083 37 18056475286390249743 7097593 13 17905050609405897363 9981440 41 17912340057891216259 > 591.59 8.16 3.56 3.01 7.7 2.32 -0.39 -2.86 8.16 -2.46 -1.45 -2.4 -1.16 1.29 > 1276.394 > 323.2 > 2 5 10 $$$$