24686991 -OEChem-04242410223D 39 42 0 0 0 0 0 0 0999 V2000 1.2175 2.8155 -1.3317 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -0.0415 0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 -1.5862 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -1.3017 1.9855 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 0.2677 0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8374 1.0031 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 0.6237 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 -0.7215 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -1.0393 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 2.2521 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 -0.2508 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 -1.9367 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -2.2202 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -0.5851 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 3.0611 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8238 0.0152 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 -2.6720 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 0.0969 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 -2.0133 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -0.6535 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 4.1579 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4071 -1.2373 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 4.1455 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6646 -2.1795 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 1.2675 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 0.3425 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 1.6752 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 0.5041 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -3.1702 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 2.8928 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 0.9891 -1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -3.7292 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 1.1514 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 -2.5703 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 -0.1691 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 4.9168 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2616 -1.4293 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 4.8534 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 -3.2554 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 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 9 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 24686991 > 1.2 > 1 116 103 115 42 30 29 76 12 49 83 31 33 88 54 114 118 92 108 89 28 37 17 57 51 34 32 69 46 112 98 64 120 19 43 22 72 110 62 40 79 91 36 53 65 45 111 107 109 99 5 41 106 18 78 47 63 117 26 77 61 101 59 56 95 73 16 80 122 25 24 105 52 86 85 93 7 100 58 50 6 113 38 35 121 23 70 82 87 102 20 13 119 4 67 90 48 104 44 21 66 3 60 14 8 97 74 81 71 9 55 10 75 84 96 27 68 94 39 2 15 11 > 34 1 -0.08 10 -0.14 11 -0.04 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.11 24 -0.01 29 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.66 6 0.48 7 0.48 8 0.71 9 0.05 > 6 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 10 15 21 23 rings 5 2 9 12 13 14 rings 5 3 11 16 22 24 rings 6 12 14 17 18 19 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0178B18F00000001 > 40.872 > 35.626 > 10006869 2 17322967642249806249 11045515 52 18335139743818673845 12166972 35 17748830700630967046 12293681 160 17968936375496766843 12403260 363 18190180080027536834 12553582 1 18335700482185580939 12788726 201 18045498612670183171 13004483 165 18194955258388515023 13009979 54 17917161541413152977 13149001 5 17968101983610394123 13533116 47 18268427022707615191 13590594 115 18337962190832209609 1361 2 18340764961423356638 13690498 29 17764896605644014790 138480 1 18411139181642352264 13911987 19 18188507847126631734 14178000 29 18342454850618032183 14347332 77 18121216472723382738 14739800 52 12108049112012806303 14787075 74 18260269663656167444 14790565 3 17474105397975749877 15775530 1 17609232490699679707 15927050 60 17693095575713815020 167882 2 18118968232973167532 17357779 13 18261394425111904780 17492 54 17968951906404691564 18222031 100 18412536617760300235 18393751 57 17984111986077079856 20775438 99 17834939138286388007 21029758 11 18408042900805081688 21344244 246 18123185963850599996 221490 88 18191589859749826091 22393880 68 17896021287465685223 23352939 185 18344149180640372672 23402539 116 18336546002095061046 23557571 272 18268712701618532198 23559900 14 18341600569244312587 283562 15 18191024513109188472 3298306 158 17903926895758922660 4017518 198 17766280156808265372 4280585 95 18336815442351927331 46194498 28 17968087690254223285 465052 167 14548727465470656999 532947 4 18194686088619850872 6443956 14 18410290336942953029 6669772 16 17838057370294573052 7164475 11 18120652427542472210 7364860 26 18267018547727085857 7399639 24 18129926890006514938 7471813 234 18272368702482976053 9981440 41 17474662231990142121 > 475.17 9.73 4.56 1.14 4.65 5.85 -0.1 -9.46 3.45 -2.34 0.17 0.42 0.09 -0.14 > 1037.163 > 260.7 > 2 5 10 $$$$