@MOLECULE 71602803 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4624 -4.3061 2.1219 O.3 1 noname -0.2635 2 O2 1.0766 -8.6249 3.3475 O.3 1 noname -0.2778 3 O3 -1.2246 -6.4699 1.0122 O.2 1 noname -0.2976 4 N1 0.3380 -2.2760 -1.8015 N.3 1 noname 0.0062 5 N2 1.5226 -2.6601 -2.1552 N.2 1 noname -0.2848 6 N3 -1.8282 -0.9110 -0.3619 N.2 1 noname -0.2390 7 C1 -0.7472 -2.0830 -2.6808 C.3 1 noname -0.0202 8 C2 0.2967 -2.0890 -0.4743 C.2 1 noname -0.0395 9 C3 -0.8652 -1.6998 0.2540 C.2 1 noname 0.0359 10 C4 -1.5317 -3.3895 -2.8171 C.3 1 noname -0.0448 11 C5 -0.2220 -1.6580 -4.0536 C.3 1 noname -0.0448 12 C6 -1.0769 -2.0935 1.6148 C.2 1 noname 0.0044 13 C7 1.5784 -2.3587 0.0085 C.2 1 noname 0.0186 14 C8 -0.1158 -2.9423 2.3130 C.3 1 noname 0.0806 15 C9 2.3327 -2.7288 -1.0869 C.2 1 noname 0.0228 16 C10 -2.2534 -1.6305 2.2623 C.2 1 noname -0.0246 17 C11 -3.1992 -0.8044 1.5887 C.2 1 noname -0.0278 18 C12 -2.9799 -0.4362 0.2264 C.2 1 noname 0.0018 19 C13 0.4263 -5.0909 2.7675 C.2 1 noname 0.0411 20 C14 0.2920 -6.4738 2.7245 C.2 1 noname 0.0294 21 C15 1.4756 -4.5162 3.4751 C.2 1 noname -0.0333 22 C16 1.2070 -7.2819 3.3892 C.2 1 noname 0.0398 23 C17 2.3906 -5.3243 4.1398 C.2 1 noname -0.0288 24 C18 2.2563 -6.7072 4.0968 C.2 1 noname -0.0343 25 C19 -0.7573 -7.0485 2.0169 C.2 1 noname 0.1108 26 H1 -1.4014 -1.3060 -2.2856 H 1 noname 0.0520 27 H2 -2.3706 -3.2404 -3.4969 H 1 noname 0.0250 28 H3 -1.0609 -1.5088 -4.7333 H 1 noname 0.0250 29 H4 0.3369 -0.7272 -3.9565 H 1 noname 0.0250 30 H5 0.4322 -2.4351 -4.4488 H 1 noname 0.0250 31 H6 -1.9059 -3.6923 -1.8392 H 1 noname 0.0250 32 H7 -0.8775 -4.1666 -3.2124 H 1 noname 0.0250 33 H8 1.8942 -2.2951 0.9763 H 1 noname 0.0660 34 H9 -0.1314 -2.7092 3.3777 H 1 noname 0.0624 35 H10 0.8833 -2.7624 1.9162 H 1 noname 0.0624 36 H11 3.3155 -3.0018 -1.0850 H 1 noname 0.0856 37 H12 -2.4252 -1.8955 3.2321 H 1 noname 0.0627 38 H13 -4.0316 -0.4766 2.0787 H 1 noname 0.0638 39 H14 -3.6417 0.1481 -0.2845 H 1 noname 0.0839 40 H15 1.5741 -3.5015 3.5066 H 1 noname 0.0650 41 H16 3.1606 -4.9026 4.6590 H 1 noname 0.0624 42 H17 2.9278 -7.3002 4.5846 H 1 noname 0.0650 43 H18 -1.1460 -7.9424 2.3174 H 1 noname 0.1100 44 H19 1.7989 -9.0395 3.8640 H 1 noname 0.2182 @BOND 1 1 14 1 2 1 19 1 3 2 22 1 4 2 44 1 5 3 25 2 6 4 5 1 7 4 7 1 8 4 8 1 9 5 15 2 10 6 9 1 11 6 18 2 12 7 10 1 13 7 11 1 14 7 26 1 15 8 9 1 16 8 13 2 17 9 12 2 18 10 27 1 19 10 31 1 20 10 32 1 21 11 28 1 22 11 29 1 23 11 30 1 24 12 14 1 25 12 16 1 26 13 15 1 27 13 33 1 28 14 34 1 29 14 35 1 30 15 36 1 31 16 17 2 32 16 37 1 33 17 18 1 34 17 38 1 35 18 39 1 36 19 20 1 37 19 21 2 38 20 22 2 39 20 25 1 40 21 23 1 41 21 40 1 42 22 24 1 43 23 24 2 44 23 41 1 45 24 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1