60192294 -OEChem-04192423113D 60 64 0 1 0 0 0 0 0999 V2000 -4.4046 2.0237 1.0989 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4092 -1.7956 -2.6852 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -2.2141 2.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 3.8045 -1.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 -4.1187 -0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 2.6890 -0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 0.8638 0.9684 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3048 -2.2701 0.6532 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 1.3864 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 2.1769 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 2.1112 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 1.7390 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 -0.1573 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 -0.5718 1.2576 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1158 -0.9817 0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -0.9489 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 1.0785 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -2.2803 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1509 3.4591 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 -0.8439 2.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 -0.6999 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 3.8624 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -3.3651 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 0.5786 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 -1.7766 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 -3.0883 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 4.6759 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 1.0875 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 -0.3954 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 -0.8604 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9448 0.6224 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2035 -0.3515 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -5.4392 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 2.9716 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 1.5888 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 1.4788 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 2.8716 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4382 1.6668 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 2.7891 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -1.1993 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 -3.0947 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 0.6300 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 2.1527 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 -0.2780 3.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -0.5966 3.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 0.3128 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 4.4505 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 2.9626 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -4.3616 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 -1.5774 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1263 -2.3706 3.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 5.5913 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 4.9675 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 4.1060 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 -0.8025 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7563 1.0187 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2164 -0.7138 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 -6.1321 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -5.6172 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -5.6640 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 51 1 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 60192294 > 1 > 1 8 31 23 12 30 16 6 14 29 7 10 22 20 9 18 25 19 21 24 11 26 13 2 28 27 5 15 17 3 4 > 39 1 -0.19 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 17 0.41 18 -0.15 19 0.57 2 -0.19 20 0.28 21 -0.15 22 0.06 23 -0.15 24 -0.14 25 -0.15 26 0.08 28 0.19 29 -0.15 3 -0.68 30 0.19 31 -0.15 32 -0.15 33 0.28 4 -0.57 41 0.27 46 0.15 49 0.15 5 -0.36 50 0.15 51 0.4 55 0.15 56 0.15 57 0.15 6 -0.51 7 -0.81 8 0.03 9 0.16 > 7.2 > 13 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 1 8 donor 4 6 9 10 11 rings 5 8 13 15 16 18 rings 6 16 18 21 23 25 26 rings 6 24 28 29 30 31 32 rings 6 7 9 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396762600000001 > 84.7342 > 66.15 > 10290309 65 17761793049612685616 10305334 12 17387955707349511856 11045515 52 18048878490065801796 11331351 85 17697326122584228784 11578080 2 17677917774952882021 11763715 3 17203055084338530674 12107183 9 17913214161715855017 12597179 24 18042965561070614176 12788726 201 17179970627439219672 13009979 54 17845931811000997889 13149001 5 17968673635046159963 13540713 4 17968958494509756731 13540713 5 18131080290394139313 13726171 33 17059511745700212753 13911987 19 18050294965774909516 14068700 675 18129661877528459264 14347332 77 17617098002017628098 15439362 3 18409166614642694621 15775530 1 18042423480389606370 167882 2 18410013264692537240 19319366 153 18200023096411939036 20554085 129 17986660683705697888 20775438 99 18266158695322555791 21033648 144 17896027922467717933 21344244 246 18411696621489901534 22182313 1 17969238891370495969 23559900 14 18334863788038371802 24771293 8 18342730781435555288 249057 3 18126280836524049289 4015057 19 18262530190659015954 4017518 198 18268996574316180932 4409770 3 17687748658846281672 4516262 110 18338513153579620917 46194498 28 18261940900087698517 57527295 17 17988647458245771161 5912855 24 18200877409200914975 6058803 2 18202004296523045937 633830 44 18186793665865662825 6669772 16 18339364192368121684 6700243 42 17124538804871172478 70251023 43 18340202995106863585 9981440 41 18121497118359553024 > 632.03 12.22 6.12 1.86 13.35 0.99 0.59 -0.26 -6.48 -15.7 -1.77 2.26 0.55 -0.61 > 1385.39 > 346.5 > 2 5 10 $$$$