@MOLECULE 127382 68 72 1 SMALL USER_CHARGES @ATOM 1 O1 7.2895 1.1494 2.6294 O.2 1 noname -0.2509 2 C1 6.0938 1.4674 2.8074 C.2 1 noname 0.1315 3 N1 5.3036 2.0697 1.8769 N.3 1 noname -0.0966 4 N2 5.4060 1.2624 3.9466 N.3 1 noname -0.1028 5 C2 4.0914 2.2645 2.4429 C.2 1 noname 0.0661 6 C3 5.6211 2.4016 0.5096 C.3 1 noname 0.0261 7 C4 4.1886 1.7809 3.7541 C.2 1 noname 0.0538 8 C5 5.8769 0.6259 5.1134 C.3 1 noname 0.0008 9 C6 2.8777 2.7920 1.9562 C.2 1 noname 0.0541 10 C7 5.9393 3.9262 0.2986 C.3 1 noname -0.0232 11 C8 6.5171 1.3648 -0.2477 C.3 1 noname -0.0232 12 C9 3.1267 1.9013 4.6684 C.2 1 noname 0.0380 13 N3 2.6357 3.1289 0.6567 N.2 1 noname -0.2180 14 C10 1.8141 2.9225 2.9051 C.2 1 noname 0.0266 15 C11 7.1139 4.2207 -0.6822 C.3 1 noname 0.0073 16 C12 8.0053 1.8204 -0.2029 C.3 1 noname 0.0073 17 N4 1.9863 2.4971 4.1977 N.2 1 noname -0.2298 18 C13 1.4138 3.5845 0.2392 C.2 1 noname 0.0258 19 C14 0.5674 3.4302 2.5029 C.2 1 noname 0.0047 20 N5 8.2350 3.2258 -0.6616 N.3 1 noname -0.0655 21 C15 1.2304 3.8752 -1.1267 C.2 1 noname -0.0312 22 C16 0.3585 3.7683 1.1636 C.2 1 noname -0.0029 23 C17 9.4588 3.6000 -1.0590 C.2 1 noname 0.0491 24 C18 2.3479 4.3245 -1.9139 C.2 1 noname 0.0183 25 C19 -0.0626 3.7250 -1.7513 C.2 1 noname -0.0189 26 O2 10.3994 2.7769 -1.0450 O.2 1 noname -0.2904 27 C20 9.6934 4.9692 -1.5084 C.3 1 noname 0.0722 28 N6 2.1123 4.5981 -3.2421 N.2 1 noname -0.2592 29 C21 -0.2771 4.0231 -3.1222 C.2 1 noname -0.0270 30 N7 10.6995 5.5971 -0.6534 N.3 1 noname -0.3010 31 C22 0.8678 4.4623 -3.8386 C.2 1 noname 0.0324 32 C23 10.9345 6.9681 -1.1033 C.3 1 noname -0.0131 33 C24 10.2233 5.6127 0.7288 C.3 1 noname -0.0131 34 N8 0.7407 4.7566 -5.1397 N.3 1 noname -0.1027 35 C25 1.5910 3.9233 -5.8952 C.3 1 noname -0.0073 36 C26 1.0932 6.1050 -5.3531 C.3 1 noname -0.0073 37 H1 4.6375 2.2306 0.0722 H 1 noname 0.0477 38 H2 5.8246 -0.4551 4.9838 H 1 noname 0.0404 39 H3 6.9103 0.9204 5.2960 H 1 noname 0.0404 40 H4 5.2597 0.9204 5.9622 H 1 noname 0.0404 41 H5 5.0535 4.3514 -0.1733 H 1 noname 0.0296 42 H6 6.2711 4.2968 1.2685 H 1 noname 0.0296 43 H7 6.4602 0.4311 0.3119 H 1 noname 0.0296 44 H8 6.2143 1.3921 -1.2945 H 1 noname 0.0296 45 H9 3.1852 1.5480 5.6979 H 1 noname 0.0857 46 H10 6.6979 4.1479 -1.6871 H 1 noname 0.0436 47 H11 7.5658 5.1538 -0.3457 H 1 noname 0.0436 48 H12 8.2987 1.8159 0.8468 H 1 noname 0.0436 49 H13 8.5407 1.1994 -0.9211 H 1 noname 0.0436 50 H14 -0.2357 3.5616 3.2280 H 1 noname 0.0646 51 H15 -0.6057 4.1663 0.8473 H 1 noname 0.0646 52 H16 3.3527 4.4550 -1.5120 H 1 noname 0.0847 53 H17 -0.9107 3.3724 -1.1644 H 1 noname 0.0631 54 H18 10.1257 4.9025 -2.5068 H 1 noname 0.0527 55 H19 8.7628 5.5149 -1.3528 H 1 noname 0.0527 56 H20 -1.2550 3.9216 -3.5930 H 1 noname 0.0656 57 H21 11.0463 7.6206 -0.2374 H 1 noname 0.0394 58 H22 11.8434 7.0026 -1.7041 H 1 noname 0.0394 59 H23 10.0890 7.3033 -1.7041 H 1 noname 0.0394 60 H24 10.1013 4.5890 1.0827 H 1 noname 0.0394 61 H25 10.9481 6.1304 1.3570 H 1 noname 0.0394 62 H26 9.2653 6.1304 0.7772 H 1 noname 0.0394 63 H27 2.2033 3.3231 -5.2222 H 1 noname 0.0398 64 H28 0.9904 3.2657 -6.5237 H 1 noname 0.0398 65 H29 2.2364 4.5369 -6.5237 H 1 noname 0.0398 66 H30 1.2233 6.6030 -4.3923 H 1 noname 0.0398 67 H31 2.0254 6.1522 -5.9161 H 1 noname 0.0398 68 H32 0.3033 6.6023 -5.9161 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 30 32 1 37 30 33 1 38 31 34 1 39 34 35 1 40 34 36 1 41 6 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 19 50 1 55 22 51 1 56 24 52 1 57 25 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 67 35 63 1 68 35 64 1 69 35 65 1 70 36 66 1 71 36 67 1 72 36 68 1 @SUBSTRUCTURE 1 noname 1