@MOLECULE 72941797 44 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.3170 5.0206 0.1199 O.3 1 noname -0.2872 2 O2 -8.0952 1.0476 6.7210 O.3 1 noname -0.2871 3 N1 -4.2259 -2.2290 0.9281 N.3 1 noname -0.3138 4 C1 -2.7766 -2.0667 0.8250 C.3 1 noname 0.0043 5 C2 -2.4377 -0.5802 0.6966 C.3 1 noname -0.0340 6 C3 -0.9210 -0.4104 0.5887 C.3 1 noname 0.0040 7 C4 -4.7136 -1.5145 2.1067 C.3 1 noname -0.0005 8 C5 -2.2662 -2.8145 -0.4084 C.3 1 noname -0.0497 9 C6 -6.2303 -1.6844 2.2147 C.3 1 noname 0.0108 10 C7 -0.5977 1.0081 0.4662 C.2 1 noname -0.0692 11 C8 -6.7174 -0.9708 3.3916 C.2 1 noname -0.0684 12 C9 -0.3681 1.7695 1.6063 C.2 1 noname -0.0549 13 C10 -0.5194 1.5971 -0.7903 C.2 1 noname -0.0549 14 C11 -8.0730 -0.9809 3.6989 C.2 1 noname -0.0536 15 C12 -5.8255 -0.2814 4.2049 C.2 1 noname -0.0536 16 C13 -0.0602 3.1200 1.4897 C.2 1 noname -0.0340 17 C14 -0.2115 2.9476 -0.9069 C.2 1 noname -0.0340 18 C15 0.0180 3.7090 0.2331 C.2 1 noname -0.0098 19 C16 -8.5367 -0.3016 4.8194 C.2 1 noname -0.0336 20 C17 -6.2892 0.3979 5.3254 C.2 1 noname -0.0336 21 C18 -7.6448 0.3878 5.6327 C.2 1 noname -0.0086 22 H1 -2.3011 -2.4720 1.7181 H 1 noname 0.0462 23 H2 -2.9132 -0.1750 -0.1965 H 1 noname 0.0285 24 H3 -2.8014 -0.0475 1.5753 H 1 noname 0.0285 25 H4 -0.5574 -0.9431 -0.2900 H 1 noname 0.0316 26 H5 -0.4455 -0.8156 1.4819 H 1 noname 0.0316 27 H6 -4.4522 -3.2219 1.0138 H 1 noname 0.1224 28 H7 -4.4722 -0.4555 2.0153 H 1 noname 0.0431 29 H8 -4.2381 -1.9198 2.9999 H 1 noname 0.0431 30 H9 -1.1856 -2.6934 -0.4854 H 1 noname 0.0246 31 H10 -2.7417 -2.4092 -1.3016 H 1 noname 0.0246 32 H11 -2.5076 -3.8734 -0.3170 H 1 noname 0.0246 33 H12 -6.7058 -1.2791 1.3215 H 1 noname 0.0329 34 H13 -6.4717 -2.7434 2.3061 H 1 noname 0.0329 35 H14 -0.4255 1.3373 2.5284 H 1 noname 0.0626 36 H15 -0.6878 1.0384 -1.6269 H 1 noname 0.0626 37 H16 -8.7274 -1.4868 3.1021 H 1 noname 0.0626 38 H17 -4.8308 -0.2740 3.9794 H 1 noname 0.0626 39 H18 0.1082 3.6787 2.3263 H 1 noname 0.0650 40 H19 -0.1541 3.3799 -1.8290 H 1 noname 0.0650 41 H20 -9.5314 -0.3090 5.0449 H 1 noname 0.0650 42 H21 -5.6348 0.9038 5.9222 H 1 noname 0.0650 43 H22 0.3313 5.2718 -0.8272 H 1 noname 0.2181 44 H23 -9.0667 0.9388 6.7901 H 1 noname 0.2181 @BOND 1 1 18 1 2 1 43 1 3 2 21 1 4 2 44 1 5 4 3 1 6 3 7 1 7 3 27 1 8 4 5 1 9 4 8 1 10 4 22 1 11 5 6 1 12 5 23 1 13 5 24 1 14 6 10 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 28 1 19 7 29 1 20 8 30 1 21 8 31 1 22 8 32 1 23 9 11 1 24 9 33 1 25 9 34 1 26 10 12 2 27 10 13 1 28 11 14 2 29 11 15 1 30 12 16 1 31 12 35 1 32 13 17 2 33 13 36 1 34 14 19 1 35 14 37 1 36 15 20 2 37 15 38 1 38 16 18 2 39 16 39 1 40 17 18 1 41 17 40 1 42 19 21 2 43 19 41 1 44 20 21 1 45 20 42 1 @SUBSTRUCTURE 1 noname 1