6505803 -OEChem-10131905393D 85 86 0 1 0 0 0 0 0999 V2000 -1.1329 3.5906 -1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 1.2588 -1.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 0.9832 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -1.2528 -1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 -0.9137 2.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3094 -1.7042 -0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -4.5859 -1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 1.7566 1.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 0.7139 0.2561 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -3.0042 0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 2.7860 -0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 3.0556 -0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9311 1.9808 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 2.4468 1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0247 2.5425 -1.1017 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4038 2.4677 -0.3938 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9024 1.3121 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 3.6603 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 1.6002 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 0.0328 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 3.8655 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 0.5212 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -0.0625 0.1985 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1967 -0.1677 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -1.0188 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 4.5965 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 -1.0060 -0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0766 -0.1741 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 -2.1863 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 -1.4352 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 -2.3666 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 -2.3432 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5818 1.2262 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -2.8513 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -4.1068 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 1.8299 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.0842 -2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -4.7709 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -4.1683 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 2.1620 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -6.1752 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9233 1.9886 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 3.8696 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 1.1677 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 1.5569 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9528 2.7447 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 3.1617 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 2.0513 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 1.1093 2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 1.6705 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 3.4576 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 4.5400 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 3.9252 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 1.9330 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 3.8341 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 4.4904 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 4.3756 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 1.3529 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -0.6279 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 4.1820 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 5.1664 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 5.3057 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -0.5119 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 -0.1509 2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.2183 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 0.2945 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 1.3828 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 -3.2101 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -2.9282 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -2.7393 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8358 0.4342 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 1.7818 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -2.2728 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -2.0287 -3.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -1.7440 -3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -3.1328 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -4.7342 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5922 3.0449 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -6.8179 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -6.1955 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 -6.6112 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 3.5034 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3597 2.8063 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1212 1.1319 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7201 2.7102 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 6505803 > 1 > 1 3 2 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 3 > 0 > 0 > 1 > 118 > 0063454B00000001 > 125.0355 > 71.053 > 10049733 16 18050025556310302388 10675989 125 18337669694214530059 11093857 51 18117583772088396102 11513181 2 17917443016031596454 1361 2 18410851032375731689 13636023 20 18200856449449216111 14117953 113 18338508643398943574 14725015 67 17971744472238498362 15297060 5 18272372005133083347 15781502 589 17970893475828561681 20764821 26 18049161060349083970 20775438 99 17254792462487090293 21133410 38 18057898960964699225 22121540 332 17558264591415097656 23559900 14 18271802488223035361 354706 109 18198319923062784872 4017518 198 18341895199452961806 4394409 98 18335698377551521765 4403749 210 17696463354377270840 45266715 3 18341610408645148997 463206 1 17908710879224662683 5265222 85 18335982086032896309 6371009 1 18268703918601017650 66674814 147 18123168354580047759 9961470 85 18411696582719846482 > 802.44 13.43 7.56 2.01 9.79 7 -0.02 -8.27 -4.37 -2.32 -0.98 -0.41 -0.75 1.37 > 1643.499 > 457.1 > 2 5 10 $$$$