58715606 -OEChem-04242415563D 63 65 0 1 0 0 0 0 0999 V2000 -0.6254 -6.1831 2.8296 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 1.1159 2.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2589 0.5546 1.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2234 0.2601 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 -3.7072 -1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 3.5777 1.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0545 0.8436 1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 -1.6769 -1.7814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 -0.6637 -1.5155 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2679 -0.1256 -2.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 1.0232 -2.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 0.4117 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 0.9229 -1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 1.3782 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.0864 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.9515 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 0.3789 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 0.6430 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -2.8683 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6807 -1.4061 -2.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 2.6165 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 0.6729 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9032 0.5215 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -3.0837 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 1.2866 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7481 3.2816 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 2.7419 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -4.4025 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 -4.6321 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -0.0463 2.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 1.7449 2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 -1.1111 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 3.8930 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -1.1722 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 0.2496 -3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1987 -0.9632 -3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2249 1.9880 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 1.0498 -3.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -0.4246 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 0.5153 -2.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -0.3728 -2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -2.0542 -2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 -1.6306 -3.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 3.2724 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -3.1074 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 -2.2516 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 4.3684 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 -5.2347 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2991 -4.4182 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 -3.8399 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -4.6408 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 0.2467 3.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -0.7903 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 -0.4815 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5377 1.4894 2.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 2.4838 2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5299 2.1661 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -1.6082 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 -1.6256 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 -1.1552 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5668 4.5389 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1544 2.9928 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1265 4.4405 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 23 1 0 0 0 0 4 32 1 0 0 0 0 5 19 2 0 0 0 0 6 27 1 0 0 0 0 6 33 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 16 2 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 58715606 > 1 > 24 13 41 72 65 27 64 49 3 60 52 70 9 36 71 23 76 6 42 43 28 19 39 68 53 33 55 66 57 73 35 16 59 29 1 5 17 74 51 38 48 34 7 44 12 50 15 18 63 75 32 69 26 54 46 58 25 40 20 56 8 67 45 61 2 37 4 47 22 62 14 31 10 21 11 30 > 35 1 -0.29 11 0.14 12 -0.14 13 -0.14 14 -0.03 15 0.03 16 0.08 17 -0.14 18 -0.15 19 0.57 2 -0.36 20 0.3 21 -0.15 22 0.08 23 0.08 24 0.06 25 0.54 26 -0.15 27 0.09 29 0.29 3 -0.36 30 0.28 31 0.28 32 0.28 33 0.28 39 0.15 4 -0.36 40 0.15 44 0.15 47 0.15 5 -0.57 6 -0.36 7 -0.57 8 -0.66 9 0.44 > 9.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 13 15 16 18 22 23 rings 7 12 14 17 21 25 26 27 rings 7 9 10 11 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 037FEDD600000018 > 152.5479 > 45.707 > 10305334 12 17124458681470067730 107951 10 18340780234152851686 11421498 54 16892332307664679702 11578080 2 14043162105791523997 12156800 1 16376412607118237498 12160290 23 17986696915912091117 12596599 1 17969212516382493534 12788726 201 18195527214961813045 131258 38 16671930812568961419 133893 2 17760347921770460639 14028597 1 18125125365551050895 17974551 9 18201722825820087030 18603816 31 18041567954151013290 20600515 1 17830428919759998989 20775530 9 16960134787799433258 21033648 29 18057880247661276416 21049683 118 17914873384184667233 22956985 138 17610355844081611139 23419403 2 17035275988077493829 23559900 14 17060061403009122068 23569943 247 13396965761407119852 24893989 43 14800477235291863625 3383291 50 16913701991088639622 35225 105 18131627889933575291 376196 1 17345191103987210253 58260988 647 11834573962424627096 59444896 2 17838588116988969231 81228 2 18058436768190346189 > 640.8 8.16 6.36 3.04 8.38 11.99 0.66 -5.88 -1.18 -7.94 -5.34 0.28 1.41 -1.22 > 1342.473 > 362.5 > 2 5 10 $$$$