@MOLECULE 50306624 58 62 1 SMALL USER_CHARGES @ATOM 1 O1 1.0358 5.9197 -10.0666 O.2 1 noname -0.2749 2 C1 1.4195 5.1444 -9.1643 C.2 1 noname 0.0375 3 N1 0.7508 4.0073 -8.9288 N.3 1 noname -0.1344 4 N2 2.4995 5.4504 -8.4326 N.3 1 noname -0.0607 5 C2 1.1622 3.1762 -7.9616 C.2 1 noname -0.0033 6 C3 2.8300 6.8001 -8.1937 C.3 1 noname -0.0076 7 C4 2.5110 3.1054 -7.6331 C.2 1 noname -0.0222 8 C5 0.2401 2.3847 -7.2866 C.2 1 noname -0.0222 9 C6 2.9377 2.2433 -6.6298 C.2 1 noname -0.0118 10 C7 0.6668 1.5226 -6.2833 C.2 1 noname -0.0118 11 C8 2.0156 1.4519 -5.9549 C.2 1 noname -0.0184 12 C9 2.4423 0.5897 -4.9515 C.2 1 noname 0.0746 13 N3 1.5475 -0.2076 -4.2651 N.2 1 noname -0.2583 14 N4 3.7605 0.5008 -4.6093 N.2 1 noname -0.2427 15 C10 1.8735 -1.0414 -3.2139 C.2 1 noname 0.0577 16 C11 4.1522 -0.3784 -3.6461 C.2 1 noname 0.1132 17 N5 0.8587 -1.5766 -2.4160 N.3 1 noname -0.0864 18 C12 3.2655 -1.1861 -2.9438 C.2 1 noname -0.0167 19 N6 5.3784 -0.6066 -3.1606 N.3 1 noname 0.0474 20 C13 -0.3322 -0.7488 -2.1349 C.3 1 noname 0.0310 21 C14 1.0728 -2.8948 -1.8132 C.3 1 noname 0.0310 22 C15 4.0346 -1.8997 -2.0187 C.2 1 noname 0.0335 23 N7 5.3000 -1.4948 -2.2143 N.2 1 noname -0.2885 24 C16 6.5636 0.0155 -3.6037 C.3 1 noname -0.0091 25 C17 -1.1468 -1.2695 -0.8948 C.3 1 noname 0.0713 26 C18 0.2009 -3.1097 -0.5263 C.3 1 noname 0.0713 27 C19 6.8036 1.2910 -2.7936 C.3 1 noname -0.0447 28 C20 7.7433 -0.9398 -3.4123 C.3 1 noname -0.0447 29 O2 -0.1956 -1.8346 0.0400 O.3 1 noname -0.3721 30 C21 -2.0304 -2.4885 -1.2447 C.3 1 noname -0.0229 31 C22 -1.1520 -3.7144 -0.9090 C.3 1 noname -0.0229 32 H1 -0.0633 3.7767 -9.4804 H 1 noname 0.1384 33 H2 3.0496 4.6844 -8.0708 H 1 noname 0.1320 34 H3 2.8738 6.9788 -7.1194 H 1 noname 0.0397 35 H4 3.8003 7.0208 -8.6386 H 1 noname 0.0397 36 H5 2.0715 7.4441 -8.6386 H 1 noname 0.0397 37 H6 3.2340 3.7260 -8.1624 H 1 noname 0.0639 38 H7 -0.8176 2.4402 -7.5442 H 1 noname 0.0639 39 H8 3.9954 2.1878 -6.3723 H 1 noname 0.0630 40 H9 -0.0562 0.9020 -5.7540 H 1 noname 0.0630 41 H10 0.0627 0.2330 -1.8738 H 1 noname 0.0462 42 H11 -0.9688 -0.8645 -3.0121 H 1 noname 0.0462 43 H12 0.7272 -3.6056 -2.5639 H 1 noname 0.0462 44 H13 2.1178 -2.8947 -1.5031 H 1 noname 0.0462 45 H14 3.7086 -2.6344 -1.2825 H 1 noname 0.0865 46 H15 6.3925 0.2357 -4.6574 H 1 noname 0.0521 47 H16 -1.7210 -0.4470 -0.4682 H 1 noname 0.0616 48 H17 0.7755 -3.6894 0.1962 H 1 noname 0.0616 49 H18 6.7600 1.0592 -1.7294 H 1 noname 0.0250 50 H19 7.7855 1.6967 -3.0371 H 1 noname 0.0250 51 H20 6.0363 2.0259 -3.0371 H 1 noname 0.0250 52 H21 7.9235 -1.0857 -2.3472 H 1 noname 0.0250 53 H22 7.5133 -1.8987 -3.8766 H 1 noname 0.0250 54 H23 8.6335 -0.5154 -3.8766 H 1 noname 0.0250 55 H24 -2.8806 -2.4909 -0.5627 H 1 noname 0.0294 56 H25 -2.1959 -2.4821 -2.3221 H 1 noname 0.0294 57 H26 -1.0120 -4.2904 -1.8238 H 1 noname 0.0294 58 H27 -1.5653 -4.1933 -0.0213 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 30 31 1 36 3 32 1 37 4 33 1 38 6 34 1 39 6 35 1 40 6 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 @SUBSTRUCTURE 1 noname 1