49786230 -OEChem-04262409013D 45 48 0 0 0 0 0 0 0999 V2000 -5.6103 -2.7486 0.5131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 -0.3360 -0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 2.7494 0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 0.8900 -0.9214 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4612 -2.0630 -1.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -0.2824 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7596 -0.4805 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 -1.6408 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 0.6545 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3163 -1.5138 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 -2.6089 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 1.9353 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 2.0602 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 0.9548 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 1.0234 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -0.3120 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 3.3004 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 2.2807 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 3.4114 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -1.0950 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 -0.8462 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 -0.6892 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 -1.5350 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 -1.2183 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2056 -1.8905 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 0.1666 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2940 0.4689 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9283 -0.8315 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5811 -2.0621 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -1.5399 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 1.6122 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 0.2255 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3691 -1.7090 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 -1.1573 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 -2.2783 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -3.5981 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 0.2719 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 4.2056 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 2.3863 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 4.3896 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -2.1548 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -0.1605 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 -1.6903 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 -1.1086 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2004 -2.3220 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 23 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 49786230 > 0.8 > 1 34 56 94 43 18 81 17 98 6 74 89 72 55 67 21 27 45 96 77 16 14 93 95 65 66 42 83 58 60 73 13 10 15 37 80 82 44 26 47 90 85 11 63 71 53 51 23 92 79 86 24 40 7 41 61 12 3 36 32 4 75 30 8 46 31 9 49 69 76 62 78 84 19 33 29 50 35 59 5 88 97 48 91 39 38 20 25 54 70 2 22 57 68 64 28 52 87 > 30 1 -0.56 10 0.28 11 0.28 12 0.54 13 0.09 14 0.14 16 -0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.01 21 0.05 22 -0.15 23 0.16 24 -0.15 25 0.16 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 9 0.3 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 2 14 15 16 20 rings 6 1 6 7 8 10 11 rings 6 13 14 15 17 18 19 rings 6 5 21 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7AD7600000001 > 55.5047 > 45.776 > 10050765 1 18410012143585539625 10076449 9 17560809802025195094 10411042 1 18411702075713401164 11135609 12 18410285943186011304 11135926 11 18051962907945178716 11963148 33 18047464818787131522 12107183 9 18270413698490529777 12166972 35 17822014198812429300 12293681 25 17606131816359227129 12422481 6 17346600759365840870 12760667 363 18412541012287083359 13009979 54 18059582360163902424 13402501 40 18410013234612409663 13540713 4 18337089242623532973 13673619 4 18113902671914770789 13740256 8 18409448076702250732 14347424 109 18271815678837110881 14420673 8 18335144198528019323 14866123 147 18267871593173610889 15042514 8 18268147561558733278 15475509 84 17846228760745734105 15927050 60 17765153161330509348 17138139 8 17676201386084564042 17492 89 18122345954833436435 17686467 74 18339351986930759992 193927 3 18342176652469318236 19611394 137 18409724102415243218 20028762 73 18272929457692850495 20567600 70 18335978740147163418 21033648 29 17345451735460805402 21267235 1 18413109433791449902 221490 88 18410291440754653925 2260408 40 16988299598287743382 23559900 14 18335975463293247309 249999 5 18197494245717965304 2838139 119 9079117726388327907 3004659 81 18113056047265317199 329604 57 18335708238811887550 335352 9 18410853218968032837 3421961 26 18340486780507246457 437815 12 18412261744860304799 5104073 3 18272087201536223137 5486654 36 18410301276783727953 59755656 215 18335417924682471663 636775 8 18340213978135623926 6371380 46 18335413527400416381 7495541 125 18335139821038018166 7970288 3 18337952290347016546 8863177 126 18188214333277585891 9709674 26 18116995705519024915 > 486.92 14.76 3.76 0.96 4.1 2.37 0.04 -15.73 -1.34 0.39 -0.57 -0.39 -0.29 1.39 > 1067.242 > 262.2 > 2 5 10 $$$$