@MOLECULE 73425464 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2553 -3.4089 0.6274 O.3 1 noname -0.2869 2 O2 3.1433 6.4079 0.5540 O.2 1 noname -0.2994 3 N1 0.6081 2.7839 -2.2434 N.3 1 noname -0.3024 4 C1 0.4978 2.8187 0.3274 C.3 1 noname -0.0067 5 C2 1.2246 1.3697 0.3054 C.3 1 noname 0.0259 6 C3 -0.2963 2.8988 -1.0479 C.3 1 noname 0.0196 7 C4 2.2190 1.2364 -0.9038 C.3 1 noname -0.0303 8 C5 1.3949 4.0896 0.5151 C.3 1 noname -0.0386 9 C6 -1.3989 1.8183 -1.1851 C.3 1 noname 0.0140 10 C7 0.2179 0.2331 0.0823 C.2 1 noname -0.0455 11 C8 1.6768 1.7337 -2.2782 C.3 1 noname -0.0009 12 C9 -0.4360 3.0871 1.5600 C.3 1 noname -0.0573 13 C10 2.1627 1.1759 1.5581 C.3 1 noname -0.0549 14 C11 -1.0375 0.5032 -0.6157 C.2 1 noname -0.0673 15 C12 2.4600 4.3276 -0.5742 C.3 1 noname 0.0066 16 C13 -0.1996 2.6977 -3.4590 C.3 1 noname -0.0130 17 C14 0.4724 -1.1321 0.4729 C.2 1 noname -0.0329 18 C15 -2.0236 -0.4946 -0.8186 C.2 1 noname -0.0533 19 C16 3.2692 5.5721 -0.3669 C.2 1 noname 0.1325 20 C17 -0.5035 -2.1372 0.2483 C.2 1 noname -0.0085 21 C18 -1.7389 -1.8152 -0.3724 C.2 1 noname -0.0387 22 C19 4.2741 5.6091 -1.5066 C.3 1 noname 0.0063 23 C20 6.0648 7.2560 -2.1580 C.3 1 noname -0.0410 24 C21 4.9625 6.9296 -1.1801 C.3 1 noname -0.0435 25 C22 6.7923 8.5248 -1.7571 C.3 1 noname -0.0504 26 C23 5.6168 7.5614 -3.5877 C.3 1 noname -0.0504 27 C24 7.6872 8.7565 -2.9605 C.3 1 noname -0.0530 28 C25 6.8602 8.2497 -4.1569 C.3 1 noname -0.0530 29 H1 -0.8071 3.8704 -1.1265 H 1 noname 0.0476 30 H2 2.5436 0.1999 -0.9948 H 1 noname 0.0289 31 H3 3.0589 1.8893 -0.6662 H 1 noname 0.0289 32 H4 0.7610 4.9721 0.6023 H 1 noname 0.0277 33 H5 1.9215 4.0097 1.4661 H 1 noname 0.0277 34 H6 -2.3176 2.1756 -0.7199 H 1 noname 0.0332 35 H7 -1.7021 1.6967 -2.2250 H 1 noname 0.0332 36 H8 1.3295 0.8811 -2.8618 H 1 noname 0.0430 37 H9 2.4991 2.0925 -2.8972 H 1 noname 0.0430 38 H10 -0.8712 4.0830 1.4761 H 1 noname 0.0237 39 H11 -1.2325 2.3433 1.5813 H 1 noname 0.0237 40 H12 0.1470 3.0216 2.4786 H 1 noname 0.0237 41 H13 2.6336 0.1941 1.5110 H 1 noname 0.0240 42 H14 1.5709 1.2516 2.4703 H 1 noname 0.0240 43 H15 2.9319 1.9482 1.5589 H 1 noname 0.0240 44 H16 1.9783 4.3660 -1.5512 H 1 noname 0.0346 45 H17 3.1312 3.4735 -0.6643 H 1 noname 0.0346 46 H18 0.4561 2.6144 -4.3257 H 1 noname 0.0394 47 H19 -0.8444 1.8205 -3.4054 H 1 noname 0.0394 48 H20 -0.8127 3.5941 -3.5521 H 1 noname 0.0394 49 H21 1.3594 -1.3763 0.9133 H 1 noname 0.0653 50 H22 -2.9105 -0.2726 -1.2709 H 1 noname 0.0626 51 H23 -2.4379 -2.5467 -0.5012 H 1 noname 0.0650 52 H24 3.7447 5.7000 -2.4550 H 1 noname 0.0346 53 H25 4.9173 4.7312 -1.5670 H 1 noname 0.0346 54 H26 6.7844 6.4420 -2.2457 H 1 noname 0.0303 55 H27 4.2261 7.7332 -1.1812 H 1 noname 0.0274 56 H28 5.4324 6.8076 -0.2042 H 1 noname 0.0274 57 H29 6.0769 9.3429 -1.6734 H 1 noname 0.0269 58 H30 7.3365 8.4392 -0.8165 H 1 noname 0.0269 59 H31 4.7880 8.2691 -3.5654 H 1 noname 0.0269 60 H32 5.3085 6.6791 -4.1486 H 1 noname 0.0269 61 H33 7.8739 9.8244 -3.0742 H 1 noname 0.0266 62 H34 8.5878 8.1503 -2.8621 H 1 noname 0.0266 63 H35 6.5570 9.0958 -4.7735 H 1 noname 0.0266 64 H36 7.4788 7.5633 -4.7352 H 1 noname 0.0266 65 H37 0.6339 -3.4603 1.0361 H 1 noname 0.2181 @BOND 1 1 20 1 2 1 65 1 3 2 19 2 4 3 6 1 5 3 11 1 6 3 16 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 12 1 11 5 7 1 12 5 10 1 13 5 13 1 14 6 9 1 15 6 29 1 16 7 11 1 17 7 30 1 18 7 31 1 19 8 15 1 20 8 32 1 21 8 33 1 22 9 14 1 23 9 34 1 24 9 35 1 25 10 14 2 26 10 17 1 27 11 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 12 40 1 32 13 41 1 33 13 42 1 34 13 43 1 35 14 18 1 36 15 19 1 37 15 44 1 38 15 45 1 39 16 46 1 40 16 47 1 41 16 48 1 42 17 20 2 43 17 49 1 44 18 21 2 45 18 50 1 46 19 22 1 47 20 21 1 48 21 51 1 49 22 24 1 50 22 52 1 51 22 53 1 52 23 24 1 53 23 25 1 54 23 26 1 55 23 54 1 56 24 55 1 57 24 56 1 58 25 27 1 59 25 57 1 60 25 58 1 61 26 28 1 62 26 59 1 63 26 60 1 64 27 28 1 65 27 61 1 66 27 62 1 67 28 63 1 68 28 64 1 @SUBSTRUCTURE 1 noname 1