54746 -OEChem-09272321013D 70 73 0 1 0 0 0 0 0999 V2000 -2.6269 1.7846 0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 -2.0275 -2.3778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 2.4402 -0.2463 N 0 0 1 0 0 0 0 0 0 0 0 0 5.7494 -1.4082 1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 -0.1880 -0.9181 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 0.0050 -3.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 -0.6148 2.3193 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6161 -0.0634 -0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1288 1.2819 0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1014 -0.2093 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 1.0399 -0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6916 1.4546 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 2.3016 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -1.2639 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.0260 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 0.2088 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 3.7230 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 0.9245 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -2.0287 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -2.6010 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6578 -0.0506 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 -3.3593 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 -3.6218 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 4.8766 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -0.6876 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -0.8308 -2.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 -1.1445 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 5.7514 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 -1.6427 2.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -0.4768 -4.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 0.5529 2.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8104 -1.1432 3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 -1.9568 -4.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 0.0076 -1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 1.2092 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -0.3878 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 -1.0935 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4326 1.1723 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 2.2724 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 1.6873 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2665 2.3043 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 3.1443 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 3.7465 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8979 3.8857 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 -2.8760 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5012 0.5950 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5711 -1.8784 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 -4.1543 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -4.6482 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 5.0091 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 0.1334 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 -1.5085 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -0.3744 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -1.9765 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 6.5690 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2066 5.6678 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 -2.5110 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -1.9988 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 1.0098 -2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -0.2788 -4.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 0.1012 -5.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4113 1.0971 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 0.2884 3.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 1.2758 3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5137 -1.4663 4.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2617 -1.9968 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 -0.3867 3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -2.2627 -5.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 -2.1889 -4.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -2.5890 -3.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 26 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 4 47 1 0 0 0 0 5 18 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 6 59 1 0 0 0 0 7 29 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 22 2 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 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > 54746 > 1.2 > 9 13 57 44 10 20 53 15 29 46 25 26 2 18 23 55 40 48 5 51 47 34 42 32 12 38 31 17 41 37 49 28 43 22 45 59 21 27 24 54 16 60 4 19 30 8 56 52 6 1 39 14 3 50 58 11 35 36 7 33 > 38 1 -0.57 11 0.06 12 0.18 13 0.27 14 -0.14 16 -0.18 17 0.41 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 -0.3 22 -0.15 23 -0.15 24 -0.29 25 0.3 26 0.69 28 -0.3 29 0.27 3 -0.81 30 0.3 31 0.27 32 0.27 4 0.03 45 0.15 46 0.15 47 0.27 48 0.15 49 0.15 5 -0.42 50 0.15 55 0.15 56 0.15 59 0.37 6 -0.73 7 -0.81 8 0.14 9 0.27 > 12 > 12 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 cation 1 4 donor 1 6 donor 1 7 cation 5 4 15 16 19 21 rings 6 14 15 19 20 22 23 rings 6 3 8 9 10 11 13 rings 6 8 9 12 14 15 16 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0000D5DA00000009 > 98.8185 > 61.133 > 10764073 3 18118979001320958533 11049842 53 14567818122486221221 11377469 6 17557955571684379823 11445158 3 17823418391146854748 12106331 60 18118664553986098058 12128747 34 18114179688916108949 12422481 6 17773325538922443083 12553582 1 18267844165185157486 12788726 201 17690241981988455948 13583140 156 18335983147142603989 13673619 4 17530688727124092227 13782708 43 17385720313830809811 13911987 19 18261102024698638948 14950920 106 18267595774420831683 15842332 3 17700690937440123205 15927050 60 17617953860366356212 17980427 26 17979362185069384933 19319366 153 17837784687527484473 20505436 4 17625846107190727613 20554085 129 15625952997938150667 20587220 46 17100069473900109395 21796203 349 18336560399141715232 3178227 256 18190190168700084608 3380486 145 18269252617636413196 50150288 127 17124248958454938535 5104073 3 18264765468202869554 86090 222 17313680342265224619 > 642.48 11.89 5.15 3.52 6.64 8.1 4.75 -8.74 -12.98 -4.81 -0.74 7.31 -2.66 -0.75 > 1359.2 > 358.7 > 2 5 10 $$$$