5280877 -OEChem-04262404043D 56 55 0 1 0 0 0 0 0999 V2000 -4.3808 3.4964 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 2.6431 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 -2.1385 2.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 -1.3210 -2.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0943 -3.0005 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -3.0931 -1.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0364 -1.6875 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6271 1.1049 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 -2.5183 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 -0.3231 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -2.0524 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 2.2547 0.3356 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9043 -0.6015 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -2.0671 -2.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -1.2138 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 0.5709 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 1.9826 0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8763 -0.0450 1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 2.1165 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 1.9716 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -2.0339 1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -2.2393 -2.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 2.0573 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7416 2.0356 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 2.0829 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 2.0187 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.6392 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -1.7879 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0354 1.3116 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4994 1.1294 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -3.5712 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 -2.4628 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -0.5789 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8769 -1.0120 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 -3.1023 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 -2.0038 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 2.3023 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 -0.3767 2.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 0.0445 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 -2.6448 -3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -1.0108 -2.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -1.5792 2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 -0.0366 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 0.6263 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 2.5691 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 0.4934 2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 2.0802 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 1.8767 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7498 4.2069 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 1.9695 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 2.1121 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 2.1567 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 1.9433 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 2.7333 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8208 -3.0678 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 -1.4187 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 49 1 0 0 0 0 2 17 1 0 0 0 0 2 54 1 0 0 0 0 3 21 1 0 0 0 0 3 55 1 0 0 0 0 4 22 1 0 0 0 0 4 56 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 12 37 1 0 0 0 0 13 21 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 22 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 48 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 5280877 > 1.4 > 10 60 32 29 20 73 41 26 72 34 74 65 57 6 50 75 54 36 38 16 64 9 48 67 70 71 25 24 37 14 55 62 53 35 19 4 33 61 69 66 27 58 40 5 23 51 31 44 68 3 45 47 28 49 39 30 8 59 42 7 12 22 46 21 63 52 56 17 2 18 11 43 13 15 1 > 34 1 -0.68 11 0.14 12 0.42 13 0.06 14 0.06 15 -0.29 16 0.14 17 0.42 18 -0.29 19 -0.29 2 -0.68 20 -0.29 21 0.66 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 4 -0.65 42 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.5 56 0.5 6 -0.57 > 15 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 5 21 anion 3 4 6 22 anion 5 7 9 11 14 15 hydrophobe > 26 > 2 > 0 > 4 > 0 > 0 > 1 > 1 > 0050946D0000000A > 22.9246 > 55.94 > 12422481 6 18341887503240715474 12633257 1 18115588128096860041 12788726 201 17841972662412678036 13583140 156 17462262661326877324 13615921 28 16459653011894452199 14251764 38 18339642239829113057 144659 39 18409443683378234564 15003188 3 17907591232853590589 3493558 16 15115067956164607409 35225 105 17059206123789024831 469060 322 17843959484662323255 6287921 2 17558543604299245028 6823239 73 18338813204003997414 7064713 232 17843653657104713376 9862522 239 18200315553440482111 > 499.85 9.61 4.54 2.36 1.08 0.27 0.56 -6.13 -4.75 -0.9 1.01 -0.12 2.13 0.96 > 962.166 > 301.5 > 2 5 10 $$$$