10019039 -OEChem-03192400163D 46 51 0 1 0 0 0 0 0999 V2000 0.2614 3.0498 -0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 1.0154 -0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -0.7246 -1.2987 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1798 0.7575 -0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -0.0558 -0.0444 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3875 0.9974 0.4793 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2112 -1.0297 1.1143 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0238 -1.9247 0.7586 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1211 1.0261 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -0.1168 2.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 2.2786 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -2.7232 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 -1.8126 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8286 0.6942 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 2.1138 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 -1.1119 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 0.1958 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -1.2303 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 -0.3236 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 -1.6857 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 0.8997 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 0.3176 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -0.9711 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 0.3640 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -1.6601 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1761 -2.6107 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 0.8718 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 1.9835 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1311 0.2910 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -0.6442 3.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 3.1784 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 2.3801 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -3.4023 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -3.3559 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -1.3614 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 -2.4301 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5971 1.3254 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -2.2026 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 -1.3889 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2365 -0.5206 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -2.6943 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 1.9007 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 -1.4795 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7159 1.0623 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0419 -0.5282 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 0.1481 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 37 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 10019039 > 0.6 > 1 > 25 1 -0.57 11 0.06 13 0.27 14 -0.29 15 0.57 16 -0.14 17 0.12 18 0.41 19 -0.29 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.81 37 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 5 0.57 6 0.14 8 0.14 > 2.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 5 4 5 6 11 15 rings 5 5 6 7 9 10 rings 6 16 17 20 21 22 23 rings 6 3 5 6 14 18 19 rings 6 3 5 7 8 12 13 rings 6 4 5 7 8 16 17 rings > 24 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 0098E0DF00000001 > 92.6096 > 48.698 > 10863032 1 18341887459816106659 10871710 139 18409449163313555405 10906281 52 18043835120576954829 10948715 1 18192430771280262529 10967382 1 18334858311944259456 11315181 36 17704077322217201144 11578080 2 17769898416929377401 12011746 2 18334296470018716572 12173636 292 17274256115557433225 12236239 1 18344145878121615059 12403814 3 18340764845728011665 12592029 89 18268433442945549643 13140716 1 18118135898460233512 13224815 77 18334859385844241648 13583140 156 15936407875367276744 13994607 96 17822871873590172470 14142880 1 18272379624537369929 14787075 74 17822013159330493315 14790565 3 18410017615173129053 15183329 4 18261123963813495678 15219462 58 17170693068182573842 15309172 13 18339933614557656938 16945 1 18115603555740589579 17349148 13 17895181200235802578 17492 54 18335406994106072679 200 152 18410289224535347554 20775438 99 15971264837372606967 23198884 109 17418385683964614960 23402539 116 18342450469661719670 23419403 2 16117040094742319941 23559900 14 17203601623348371026 2748010 2 18045786684980514684 296302 2 17312822666928050651 34934 24 18334010575388763424 4340502 62 16370725907314317561 90525 40 18271241625549164823 9709674 26 18261398780673109642 > 472.21 7.38 2.5 1.46 9.49 0.27 0.58 1.3 -1 -0.48 -0.59 -1.04 -0.22 -0.93 > 1076.092 > 242.8 > 2 5 10 $$$$