49851098 -OEChem-04252405363D 84 88 0 0 0 0 0 0 0999 V2000 -2.7484 0.1444 -0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 4.4217 -1.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 -2.2302 -0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0898 -1.2351 0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6126 -0.7491 0.5748 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 1.5210 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 2.4600 0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 -0.0361 0.5861 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 -2.1310 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -4.0331 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1613 -4.5136 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9968 -3.7873 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 -2.5626 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4455 -3.0412 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 -2.3174 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 -4.9198 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -4.1970 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 -4.6749 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 0.3050 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 2.8159 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 2.9827 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 3.9260 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 4.2596 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8821 5.2028 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 5.3696 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 2.4166 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 1.2460 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 3.6544 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 1.1907 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -0.0076 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 5.5232 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 3.9520 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 5.1924 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9052 -1.1740 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -3.4389 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4778 -3.9037 1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -4.4771 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1367 -3.1546 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -4.3283 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9532 -5.1490 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 -3.9086 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -2.4309 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -1.9521 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4247 -2.7483 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5108 -2.9190 1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -1.6957 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 -2.0093 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5976 -5.9739 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -4.8241 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -3.5814 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 -5.2385 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9240 -5.7248 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 -4.4031 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4486 -0.5312 1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1666 1.4795 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 2.1691 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 3.8100 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 6.0675 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 6.3827 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 3.3114 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6996 2.3972 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 1.1786 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 1.2425 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 4.5235 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 3.5576 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3032 1.2595 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7544 1.1379 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 -0.8982 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 -0.0254 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 3.1079 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 4.1054 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 5.7558 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 6.4025 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 6.0530 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 5.0086 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3467 -3.3570 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 -3.8229 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -4.9536 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -4.1243 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1668 -4.6476 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 -5.4353 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9736 -2.6187 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 -2.5642 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 -4.0932 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 34 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 54 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 55 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 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 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 24 2 0 0 0 0 22 57 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 M END > 49851098 > 1.6 > 2 23 78 6 67 20 44 27 12 69 26 82 30 48 42 35 16 40 70 62 22 10 7 59 18 15 64 8 47 66 74 17 41 68 83 38 61 28 29 81 50 43 21 57 84 3 1 25 55 60 39 72 73 56 32 33 49 9 52 77 13 45 75 58 79 76 14 5 24 36 31 54 80 63 37 51 65 53 46 34 11 4 71 19 > 30 1 -0.57 19 0.69 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.27 27 0.27 28 0.27 29 0.3 3 -0.43 30 0.3 31 0.28 34 0.78 35 0.28 4 -0.57 5 -0.73 54 0.37 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 7 -0.81 8 -0.66 9 0.3 > 15.4 > 13 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 4 35 36 37 38 hydrophobe 6 10 11 12 16 17 18 rings 6 20 21 22 23 24 25 rings 6 7 8 26 27 29 30 rings 6 9 10 11 13 14 16 rings 6 9 10 12 13 15 17 rings 6 9 11 12 14 15 18 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8AADA00000002 > 102.7027 > 78.557 > 10049733 130 18198886154676941823 10290309 65 17327739500654084421 10462674 296 18410569613244262306 10622 236 18192712473996611925 11146346 29 17833562558122344086 11374522 175 17833828644733008951 117089 54 18265617778165350898 11763389 116 17615124382650535445 11801155 225 17974564689831522802 11828042 200 18191887810821997278 11963148 33 18335136489130216664 13347071 3 18269839727176110418 13553639 21 17828206819883498042 14400156 147 18270415979002774932 14444916 359 17835530318938467921 15019793 15 18410292489496729376 15160629 124 18122317131002049383 15160629 178 17693949892482345567 15320291 9 18409443717505689084 15320467 1 18049443939642846434 15399243 27 18336560411799964650 15419009 47 18266458703098018314 15467298 65 18336273426718226428 15728490 83 18336831995662048145 19301676 85 18409157815034732069 19311894 1 18336260141882875384 19319366 153 16968581274842252325 23569914 152 17981291747489735215 3534868 343 18047479112137638597 3886686 26 18338803312441886813 4017518 198 17976253543971390605 4144715 1 18411703145529328280 437795 96 18125159325556734534 56611832 84 17983895313383295915 6201320 221 17765699610167987783 6201460 15 18336552723523635544 7970288 3 18050004686531772177 > 738.62 19.12 12.46 1.2 27.57 6.92 -0.16 -23.38 2.47 -8.7 -1.75 -0.27 -0.65 -1.03 > 1558.488 > 408.2 > 2 5 10 $$$$