9576413 -OEChem-05132414133D 90 99 0 1 0 0 0 0 0999 V2000 2.3676 2.3776 1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 -2.3779 1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 -1.5293 1.7826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 1.5292 1.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 4.2530 -0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 -4.2532 -0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4099 -0.4363 -0.1154 N 0 0 2 0 0 0 0 0 0 0 0 0 -6.4098 0.4365 -0.1153 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4480 0.5298 2.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 -0.5303 2.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 0.6391 1.0139 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9595 -0.6391 1.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1127 -0.8516 0.6732 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1125 0.8516 0.6733 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0786 -0.9264 -0.5581 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0785 0.9266 -0.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8352 1.0570 1.9784 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8352 -1.0573 1.9783 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3329 1.2239 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 -1.2240 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 1.3710 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 -1.3711 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -1.5352 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7503 1.5351 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.1866 -1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 0.1869 -1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4193 0.9495 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4193 -0.9493 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 1.0690 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 -1.0689 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 0.1137 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6325 -0.1141 1.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 -1.3505 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 1.3502 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 2.3877 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 -2.3878 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4735 -0.6754 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4734 0.6758 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 1.9105 -2.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -1.9103 -2.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 3.2382 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -3.2384 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 2.9974 -2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -2.9973 -2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 -2.0906 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4650 2.0910 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2886 -2.4376 -2.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2884 2.4382 -2.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 -1.9930 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 1.9932 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 1.1266 3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 -1.1270 3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 2.3078 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 0.7893 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 -2.3079 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 -0.7893 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -1.1529 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -2.6106 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 1.1529 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 2.6106 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -0.8769 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2839 0.0410 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 0.8772 -2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2837 -0.0405 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3915 1.1726 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3071 1.6518 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3915 -1.1723 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3071 -1.6516 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 -1.8138 2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 -1.9169 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 1.8135 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 1.9165 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 -1.2075 2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 1.2072 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4449 -0.5019 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4159 0.0275 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4158 -0.0270 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4448 0.5023 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 1.7251 -3.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -1.7248 -3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 3.6385 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -3.6384 -2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6262 -2.8777 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6259 2.8781 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 4.2443 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -4.2446 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 -3.4820 -3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1303 -1.6943 -3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2988 3.4827 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1301 1.6949 -3.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 35 1 0 0 0 0 2 18 1 0 0 0 0 2 36 1 0 0 0 0 3 13 1 0 0 0 0 3 73 1 0 0 0 0 4 14 1 0 0 0 0 4 74 1 0 0 0 0 5 41 1 0 0 0 0 5 85 1 0 0 0 0 6 42 1 0 0 0 0 6 86 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 49 1 0 0 0 0 16 26 1 0 0 0 0 16 50 1 0 0 0 0 17 31 1 0 0 0 0 17 51 1 0 0 0 0 18 32 1 0 0 0 0 18 52 1 0 0 0 0 19 27 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 28 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 29 2 0 0 0 0 21 35 1 0 0 0 0 22 30 2 0 0 0 0 22 36 1 0 0 0 0 23 33 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 34 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 29 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 30 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 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 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 41 2 0 0 0 0 36 42 2 0 0 0 0 37 45 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 46 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 43 2 0 0 0 0 39 79 1 0 0 0 0 40 44 2 0 0 0 0 40 80 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 45 47 2 0 0 0 0 45 83 1 0 0 0 0 46 48 2 0 0 0 0 46 84 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 M END > 9576413 > 1.2 > 2 3 1 5 4 > 58 1 -0.36 10 -0.45 11 0.14 12 0.14 13 0.28 14 0.28 15 0.27 16 0.27 17 0.34 18 0.34 2 -0.36 21 -0.14 22 -0.14 25 0.14 26 0.14 27 0.27 28 0.27 29 -0.14 3 -0.68 30 -0.14 31 0.33 32 0.33 33 0.06 34 0.06 35 0.08 36 0.08 37 0.41 38 0.41 39 -0.15 4 -0.68 40 -0.15 41 0.08 42 0.08 43 -0.15 44 -0.15 45 -0.29 46 -0.29 47 -0.3 48 -0.3 5 -0.53 6 -0.53 7 -0.81 73 0.4 74 0.4 79 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.45 86 0.45 87 0.15 88 0.15 89 0.15 9 -0.45 90 0.15 > 7.8 > 24 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 47 hydrophobe 1 48 hydrophobe 1 5 donor 1 6 donor 1 7 cation 1 8 cation 1 9 acceptor 5 1 11 17 21 35 rings 5 2 12 18 22 36 rings 6 11 13 15 21 25 29 rings 6 11 13 17 23 31 33 rings 6 12 14 16 22 26 30 rings 6 12 14 18 24 32 34 rings 6 21 29 35 39 41 43 rings 6 22 30 36 40 42 44 rings 6 7 11 13 15 19 27 rings 6 8 12 14 16 20 28 rings > 48 > 8 > 0 > 2 > 0 > 0 > 1 > 5 > 00921FDD00000002 > 191.3085 > 127.42 > 11135609 201 12396306988887001598 11828532 37 17059484279215159871 13811026 1 17489585632471990394 14117953 113 18410572851639022101 14279260 333 17241310375688205650 15064981 194 17749969829263979993 15183329 4 18410855442958862315 15320295 40 16200141045919615036 15781502 589 17897991448497530503 17809404 112 15769784592710635335 19958102 18 17560797736897414899 20764821 26 16271099261484283614 21223535 225 18041542698835860517 22122407 14 17385444294064159049 23572383 38 15769780168889006452 249057 3 18410573993746660563 392239 28 11746945274008973595 4173938 188 12822714086365139486 4173938 77 18114743849792345597 4394409 98 18413103948970702135 5081480 168 17749111144936722508 508180 173 17895201012525183784 > 932.68 19.99 3.75 2.85 0 0 0.65 0 10.7 0 1.88 0 0 2.33 > 2122.476 > 478.5 > 2 5 10 $$$$