6449888 -OEChem-03282415433D 97 99 0 1 0 0 0 0 0999 V2000 11.5377 -1.1662 -1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4537 1.1132 0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7599 1.9172 0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3862 -0.1721 -0.1181 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3006 0.0443 -1.2970 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9373 -0.5353 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7770 -0.1838 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4063 -1.0312 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3042 -0.2128 0.2144 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8386 0.8274 -2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1364 0.6135 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8258 0.6952 2.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0782 -1.6584 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8962 0.0949 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 0.8379 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7123 2.3459 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4228 0.2487 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 0.8671 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9527 0.1878 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9906 1.6059 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4207 2.0787 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4803 1.4382 -0.2482 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9349 0.0836 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4383 -0.0808 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0467 -0.6732 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 0.7581 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0657 2.0430 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5200 2.3130 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0459 -2.1737 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 2.2616 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6461 -0.5430 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5503 -0.0893 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5655 -1.0661 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 0.2465 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2843 -1.6999 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -0.6845 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2558 -3.2039 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1379 -0.9917 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 -0.3483 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 -1.5218 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 -1.1811 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -0.7341 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -2.6704 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3038 0.5984 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0106 -1.1375 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8464 -1.0450 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4161 -2.0699 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3066 -0.6569 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3857 0.5225 -3.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0221 1.8952 -2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7744 0.6930 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2704 1.6922 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2371 1.5992 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3635 0.5259 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7880 0.9191 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4964 -1.9857 2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0339 -2.5334 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0481 -1.3410 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0647 1.5826 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7958 -0.9894 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7673 2.8807 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3103 2.6773 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1945 2.7105 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 -0.8419 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 1.9472 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 -0.9008 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6486 1.8397 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4981 3.1724 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3337 1.7329 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9583 -0.3861 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0188 -0.5114 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1688 3.1162 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3082 1.5083 2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0088 1.8599 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6034 3.4019 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4706 2.0866 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1098 2.0087 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4602 -2.4342 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0569 -2.6328 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6688 -2.6397 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4241 1.4854 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 2.7087 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 2.6262 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 2.6570 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 -1.1608 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 1.2942 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 -1.7242 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2693 -3.6219 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7401 -3.6163 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7645 -3.5586 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2095 0.0956 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 0.7220 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6819 -2.6009 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8308 0.3464 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 -3.0973 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 -3.1554 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 -2.9899 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 9 1 0 0 0 0 2 59 1 0 0 0 0 3 22 1 0 0 0 0 3 81 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 14 2 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 15 1 0 0 0 0 14 60 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 18 1 0 0 0 0 17 64 1 0 0 0 0 18 19 2 0 0 0 0 18 65 1 0 0 0 0 19 26 1 0 0 0 0 19 66 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 24 1 0 0 0 0 22 69 1 0 0 0 0 23 25 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 32 2 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 30 82 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 31 33 3 0 0 0 0 32 34 1 0 0 0 0 32 85 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 34 86 1 0 0 0 0 35 37 1 0 0 0 0 35 38 2 0 0 0 0 36 39 1 0 0 0 0 36 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 37 90 1 0 0 0 0 38 40 1 0 0 0 0 38 91 1 0 0 0 0 39 41 2 0 0 0 0 39 92 1 0 0 0 0 40 42 2 0 0 0 0 40 93 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 94 1 0 0 0 0 43 95 1 0 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 M END > 6449888 > 1.2 > 1 30 47 28 31 17 41 10 9 50 46 4 2 54 15 52 53 32 21 7 16 38 36 22 20 33 27 23 55 39 12 5 18 51 37 19 25 14 43 8 6 34 3 35 40 45 29 24 49 44 26 13 48 42 11 > 51 1 -0.3 10 0.09 11 -0.19 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.14 22 0.28 23 -0.07 24 0.14 25 -0.28 26 -0.14 29 0.14 3 -0.68 30 0.14 31 -0.06 32 -0.15 33 -0.06 34 -0.15 35 -0.07 36 -0.15 37 0.14 38 -0.15 39 -0.15 4 0.09 40 -0.15 41 -0.14 42 -0.15 43 0.14 5 -0.04 52 0.15 59 0.4 6 0.09 60 0.15 64 0.15 65 0.15 66 0.15 7 0.09 81 0.4 85 0.15 86 0.15 87 0.15 9 0.28 91 0.15 92 0.15 93 0.15 94 0.15 > 9.8 > 13 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 37 hydrophobe 1 43 hydrophobe 3 20 27 28 hydrophobe 3 6 12 13 hydrophobe 6 20 21 22 23 24 25 rings 7 1 4 5 6 7 8 9 rings > 43 > 4 > 0 > 8 > 0 > 0 > 1 > 1 > 00626AE000000001 > 100.9242 > 65.974 > 12013929 2 18273498987303404243 12559415 86 17894630327646158534 12559415 90 18342174492496601985 14251920 1 18410573989446424934 14251920 17 9007060162610349950 15061470 23 18272651272444102305 15219723 13 17749383733241560938 15274700 256 18413107256823942121 15343295 29 18409726258873849669 15424357 1 18410295817848476931 16728433 110 17131832093452853176 21026386 74 17968946431414368268 232437 2 18260546749894024966 3092352 35 18114181978492776579 54131252 152 17418374723815257719 9663363 56 16773798103728125851 > 867.31 99.66 2.37 1.22 24.36 0.19 0.05 -17.5 4.71 8.22 0.1 -5.11 -0.17 -2.34 > 1778.896 > 499.2 > 2 5 10 $$$$