68379623 -OEChem-03292406233D 106111 0 1 0 0 0 0 0999 V2000 3.2505 -3.1091 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9574 2.8140 0.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -0.8555 -0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0571 1.0965 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -2.2548 1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 -1.0230 0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1887 1.8165 1.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 3.9716 0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 3.3850 -1.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 0.3450 -0.1263 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3200 -1.1877 -0.0321 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2175 -1.6070 0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2258 0.4865 -0.6251 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0175 -0.8029 -1.0161 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6969 1.0454 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 -0.4684 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.7137 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6798 -0.2200 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5363 -1.2062 -1.1926 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0623 1.2622 0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7104 1.9638 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 -1.8645 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 -3.1392 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 2.1739 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 1.0354 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -1.4876 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -2.7478 -1.0189 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8004 -1.4056 1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -3.5250 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 0.1205 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6141 -1.1961 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5667 1.4776 -0.0442 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1219 -0.9732 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4976 0.5071 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 -0.3987 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -0.8678 -2.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7898 1.6490 1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4856 -1.4313 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9386 -1.8304 1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -0.1796 0.2838 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0766 3.2205 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0245 -1.0403 0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1513 -0.3224 1.0832 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9934 1.8297 0.5028 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3330 1.1077 0.5736 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1209 3.1222 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 -1.6083 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -1.0753 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 2.1334 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 0.7540 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 1.2590 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 1.0938 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 -0.4080 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 2.6057 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4549 2.3639 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -1.6209 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 -2.9534 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -3.7128 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -3.5149 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 3.2296 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4918 2.0015 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 0.7890 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 2.1271 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 0.7726 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3385 -2.1386 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 -3.1060 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 -0.3675 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 -1.9615 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 -1.7721 2.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 -4.6014 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 -3.3707 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 0.8469 -2.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 0.1201 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9816 -0.8721 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3651 -2.2302 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 -1.1113 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6832 1.3254 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5095 0.7574 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5351 0.6557 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -0.5312 0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4386 0.6721 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -1.1710 -2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 0.2052 -2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 -1.3851 -3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4392 1.1117 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9538 2.7199 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7627 1.4306 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5601 -1.3190 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2355 -2.4880 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9629 -0.8607 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0151 -1.7048 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7254 -1.5524 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7049 -2.8951 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 -4.0719 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3532 -0.0544 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8681 3.1411 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9752 2.6547 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2734 4.2728 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 -1.3175 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9720 -0.3316 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5648 2.0422 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8260 1.0989 -0.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -2.0297 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5562 -1.0513 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7603 1.8390 2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0441 4.8266 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 94 1 0 0 0 0 2 32 1 0 0 0 0 2 41 1 0 0 0 0 3 35 1 0 0 0 0 3 40 1 0 0 0 0 4 40 1 0 0 0 0 4 44 1 0 0 0 0 5 42 1 0 0 0 0 5103 1 0 0 0 0 6 43 1 0 0 0 0 6104 1 0 0 0 0 7 45 1 0 0 0 0 7105 1 0 0 0 0 8 46 1 0 0 0 0 8106 1 0 0 0 0 9 46 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 26 2 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 18 53 1 0 0 0 0 19 27 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 32 1 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 29 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 33 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 34 1 0 0 0 0 32 77 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 36 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 42 1 0 0 0 0 40 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 43 1 0 0 0 0 42 99 1 0 0 0 0 43 45 1 0 0 0 0 43100 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44101 1 0 0 0 0 45102 1 0 0 0 0 M END > 68379623 > 1.2 > 1 54 61 49 29 75 69 39 41 60 32 81 36 38 14 15 72 58 53 9 80 37 59 11 7 62 5 77 71 10 52 57 48 35 78 68 73 33 22 8 4 65 43 45 51 3 27 63 67 46 13 40 79 47 26 20 55 34 66 21 16 56 31 6 30 2 74 50 42 24 12 28 76 25 64 44 18 82 70 23 17 19 > 30 1 -0.68 103 0.4 104 0.4 105 0.4 106 0.5 13 0.14 16 -0.28 18 0.14 2 -0.56 22 0.14 26 -0.29 27 0.28 3 -0.56 32 0.28 35 0.28 4 -0.56 40 0.56 41 0.28 42 0.28 43 0.28 44 0.34 45 0.28 46 0.66 5 -0.68 6 -0.68 65 0.15 7 -0.68 8 -0.65 9 -0.57 94 0.4 > 8.8 > 21 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 33 38 39 hydrophobe 3 8 9 46 anion 6 10 11 12 14 15 17 rings 6 10 11 13 16 22 26 rings 6 12 14 19 23 27 29 rings 6 13 16 18 20 21 24 rings 6 18 20 31 32 33 34 rings 6 4 40 42 43 44 45 rings > 46 > 12 > 3 > 0 > 0 > 0 > 1 > 1 > 041363E700000001 > 196.0163 > 106.772 > 10 15 18409731772298567518 10930396 42 17313377959192406941 11578821 258 18202002110300991809 11966995 178 18342463617564155238 12539765 74 17988932162795237270 12592606 108 8286199452755799047 12758862 56 10665228184875722790 13383668 362 17751369592885268068 13782708 43 10737290172876391892 13811026 1 18409168800806947751 14118638 360 16415206620188440107 14849402 71 18342177816654044433 15320295 40 16298100999789196135 15840311 113 18407761435431233566 15890870 6 18343022216678769176 16758388 162 18335129883607269856 17686467 74 18260268577662593795 18393751 57 18408038529045846038 18608769 82 18411136944370144315 19302320 297 18408885157810989988 19304144 158 18337669699121394941 19315958 150 18271249322684732943 20105231 36 12823297922860436485 2026 5 8070035475758437648 21130935 74 18335707079466954659 21987483 16 18113901563133454562 23559900 14 18409449156015941185 23576562 1 12750366208425356953 24771293 8 18335423461316855005 25269216 80 16486958644857582943 2851757 15 18410856547208886650 3044373 193 18130512951342571358 3383291 50 16225768523090609432 3418910 222 17560810922463319697 3918712 181 18272932756733921512 4625314 4 18341614802312848566 4874694 18 18335420124670344463 5028188 123 11024103244670727331 5109719 28 18341906211627555296 6081469 158 10809338941110052002 6201320 215 14418398959850036559 6204607 403 17917160480177384657 99344 41 18410575088963333965 > 893.83 31.96 3.75 1.52 12.59 1.15 -0.37 18.34 9.96 2.87 -0.33 0.17 -0.25 1.12 > 1890.392 > 493.1 > 2 5 10 $$$$