16288533 -OEChem-04252421383D 51 53 0 1 0 0 0 0 0999 V2000 -0.8664 2.9779 -0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -3.9538 0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 2.3526 0.2919 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 1.3907 0.7632 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4713 -2.0729 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 -1.3056 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8288 -1.1310 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 -0.3997 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 -0.3007 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 1.6051 0.0279 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6614 0.3193 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 2.0460 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 0.5194 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 1.1396 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 0.1087 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 1.2390 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 1.9056 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5795 2.0023 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 3.7890 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -0.6201 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -0.4823 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6182 -1.9945 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -1.8567 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -2.6128 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 -4.6651 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 -2.9592 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3561 -2.4284 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0418 -0.7162 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 -1.9819 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6868 -0.4997 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0297 -1.6882 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 1.8706 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 0.2458 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 3.1168 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 1.8184 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 0.6055 -2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 1.8783 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 0.4861 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 2.1723 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4804 2.6075 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9184 0.9657 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 4.1059 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 4.3503 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 4.1263 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -0.1498 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 0.0922 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 -2.5210 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -2.3327 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -5.7172 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 -4.6221 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 -4.3280 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 37 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 16288533 > 0.8 > 5 37 22 14 42 27 26 35 8 13 36 15 21 10 38 18 41 25 43 20 40 11 12 24 9 45 32 23 39 30 6 19 3 16 2 17 7 44 33 1 29 34 28 4 31 > 32 1 -0.57 10 0.41 11 -0.15 12 0.3 13 -0.15 14 0.09 15 -0.14 16 -0.15 17 0.54 18 0.27 19 0.27 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 3 -0.81 33 0.15 36 0.15 37 0.15 38 0.37 4 -0.73 45 0.15 46 0.15 47 0.15 48 0.15 6 0.14 7 0.14 8 -0.14 9 -0.14 > 7.6 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 5 5 6 7 8 9 rings 6 15 20 21 22 23 24 rings 6 8 9 11 13 14 16 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00F88B1500000005 > 82.2055 > 35.605 > 10669705 251 17538581198516579995 108634 29 17822017561323916626 10928967 22 17987801795848561343 11421498 54 17346053237425920984 11488393 25 18408611349002236674 11595378 159 15985111807955161201 11719270 70 18339352072213271680 11991303 11 17830181564927212708 12107183 9 17912380736154712161 12363563 72 18267867189913980939 12553582 1 17704067430201091401 12596602 18 16915950762928741977 13257819 37 17971777698828225956 13402501 40 18189056567568181467 13533116 47 18273214227472985499 1361 87 18261685766167389615 13911987 19 18046927136184633764 13965767 371 11167359658125253154 14659021 117 17112970765283421266 14848160 33 18341044134102216447 14863182 85 18263372558526893748 14910302 57 17531234046769611039 15537594 2 18059574749607694429 15635459 17 18335422408495765057 17134984 74 18054491772273426399 17492 89 18339357453179617327 17859628 70 18413111666747364202 19319366 153 18129095809123085804 20286276 3 18337676287026687701 20567600 70 18190170201312625578 20645477 70 18409161125626530425 20693207 138 18041276565492380429 20775530 9 18049730611335261194 21033650 10 16226321504757661477 21133410 32 16447903935984149706 21285901 2 17894903070864886645 21315759 227 18188761739317133647 21344244 181 18057063470167877748 21365058 27 18052271875181189036 21521721 280 18127415781358347872 221490 88 18337671906412623204 22440779 20 16955960702452522713 235170 7 18040991873627629381 23557571 272 17385713721214434661 23559900 14 18264195920625740617 239999 70 18272097149017921444 25222932 49 18126847320734532551 345986 75 17561087986402504857 3737641 26 18341906198510655197 4280585 95 17830164707038007946 44062 13 18048035173395403287 57359948 33 17749381590484987789 613672 6 18051395280714147910 621550 34 18336823220669958941 6433294 58 18410012156295926635 6669772 16 18199191862233890156 7399639 24 18191853729102313085 9709674 26 18264480707127965469 > 492.79 12.02 4.75 1.37 13.3 3.14 -0.02 4.69 0.04 -7.93 -0.73 0.58 0.33 1.61 > 1052.036 > 277.2 > 2 5 10 $$$$