@MOLECULE 101896603 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.4045 -2.3040 -0.4971 O.2 1 noname -0.2926 2 N1 3.4245 -1.2392 -0.9876 N.3 1 noname -0.0643 3 N2 5.2431 -0.7870 1.2182 N.3 1 noname -0.3037 4 N3 0.5271 2.1599 0.0596 N.3 1 noname -0.0337 5 C1 4.1499 -2.4118 -0.4052 C.3 1 noname 0.0189 6 C2 4.2747 -0.0026 -1.0099 C.3 1 noname 0.0189 7 C3 4.7503 0.3836 0.4277 C.3 1 noname 0.0113 8 C4 4.5609 -2.1104 1.0659 C.3 1 noname 0.0113 9 C5 1.1837 0.0056 -0.2969 C.2 1 noname 0.0071 10 C6 1.9890 -1.2031 -0.5911 C.2 1 noname 0.0248 11 C7 -0.1941 0.0164 -0.0550 C.2 1 noname -0.0115 12 C8 -0.5599 1.3794 0.1367 C.2 1 noname -0.0727 13 C9 0.5740 3.5597 0.2220 C.3 1 noname -0.0537 14 C10 1.5647 1.3446 -0.2034 C.2 1 noname -0.0600 15 C11 0.8145 3.8944 1.6955 C.3 1 noname -0.0370 16 C12 5.3013 -0.4290 2.6345 C.3 1 noname -0.0132 17 C13 0.8654 5.4133 1.8717 C.3 1 noname -0.0520 18 C14 -1.1596 -1.0267 -0.0042 C.2 1 noname -0.0336 19 C15 -1.9165 1.7780 0.3632 C.2 1 noname -0.0414 20 C16 1.1060 5.7480 3.3452 C.3 1 noname -0.0561 21 C17 -2.5216 -0.6451 0.2282 C.2 1 noname -0.0531 22 C18 -2.8814 0.7288 0.3988 C.2 1 noname -0.0508 23 C19 1.1569 7.2670 3.5214 C.3 1 noname -0.0654 24 H1 3.5022 -3.2882 -0.4292 H 1 noname 0.0449 25 H2 5.0837 -2.5291 -0.9551 H 1 noname 0.0449 26 H3 3.7051 0.8223 -1.4380 H 1 noname 0.0449 27 H4 5.1838 -0.2454 -1.5600 H 1 noname 0.0449 28 H5 3.9327 0.8657 0.9637 H 1 noname 0.0443 29 H6 5.5097 1.1651 0.4025 H 1 noname 0.0443 30 H7 3.6770 -2.1390 1.7032 H 1 noname 0.0443 31 H8 5.1811 -2.9042 1.4821 H 1 noname 0.0443 32 H9 -0.3723 3.9947 -0.0996 H 1 noname 0.0472 33 H10 1.3851 3.9684 -0.3805 H 1 noname 0.0472 34 H11 2.5243 1.6696 -0.3214 H 1 noname 0.0799 35 H12 0.0034 3.4857 2.2980 H 1 noname 0.0283 36 H13 1.7608 3.4594 2.0170 H 1 noname 0.0283 37 H14 5.6604 -1.2819 3.2104 H 1 noname 0.0394 38 H15 4.3058 -0.1504 2.9801 H 1 noname 0.0394 39 H16 5.9812 0.4123 2.7689 H 1 noname 0.0394 40 H17 -0.0809 5.8483 1.5501 H 1 noname 0.0267 41 H18 1.6766 5.8221 1.2692 H 1 noname 0.0267 42 H19 -0.8944 -2.0038 -0.1277 H 1 noname 0.0629 43 H20 -2.1774 2.7556 0.4915 H 1 noname 0.0642 44 H21 0.2948 5.3393 3.9477 H 1 noname 0.0264 45 H22 2.0523 5.3130 3.6667 H 1 noname 0.0264 46 H23 -3.2444 -1.3633 0.2725 H 1 noname 0.0622 47 H24 -3.8616 0.9660 0.5513 H 1 noname 0.0623 48 H25 1.3283 7.5054 4.5711 H 1 noname 0.0230 49 H26 0.2106 7.7020 3.1999 H 1 noname 0.0230 50 H27 1.9680 7.6757 2.9189 H 1 noname 0.0230 @BOND 1 1 10 2 2 2 5 1 3 2 6 1 4 2 10 1 5 3 7 1 6 3 8 1 7 3 16 1 8 4 12 1 9 4 13 1 10 4 14 1 11 5 8 1 12 5 24 1 13 5 25 1 14 6 7 1 15 6 26 1 16 6 27 1 17 7 28 1 18 7 29 1 19 8 30 1 20 8 31 1 21 9 10 1 22 9 11 1 23 9 14 2 24 11 12 1 25 11 18 2 26 12 19 2 27 13 15 1 28 13 32 1 29 13 33 1 30 14 34 1 31 15 17 1 32 15 35 1 33 15 36 1 34 16 37 1 35 16 38 1 36 16 39 1 37 17 20 1 38 17 40 1 39 17 41 1 40 18 21 1 41 18 42 1 42 19 22 1 43 19 43 1 44 20 23 1 45 20 44 1 46 20 45 1 47 21 22 2 48 21 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 23 50 1 @SUBSTRUCTURE 1 noname 1