@MOLECULE 71587995 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9026 3.3248 2.4449 O.3 1 noname -0.2860 2 O2 1.0054 -3.9364 -2.1039 O.2 1 noname -0.2947 3 O3 3.4323 -5.8237 1.7262 O.3 1 noname -0.2148 4 O4 1.2930 -6.5020 1.5289 O.2 1 noname -0.2506 5 N1 -1.0165 -3.7662 0.6022 N.3 1 noname -0.3021 6 N2 1.1668 -5.9732 -1.0622 N.3 1 noname -0.0719 7 C1 -2.3376 -1.6069 2.2479 C.3 1 noname 0.0234 8 C2 -2.7409 -1.8591 0.7501 C.3 1 noname -0.0219 9 C3 -1.4016 -2.7333 2.8547 C.3 1 noname -0.0306 10 C4 -1.5991 -2.5179 -0.0123 C.3 1 noname 0.0017 11 C5 -1.2745 -4.0440 2.0568 C.3 1 noname -0.0009 12 C6 -1.7324 -0.1969 2.3292 C.2 1 noname -0.0453 13 C7 -3.6557 -1.8243 3.0472 C.3 1 noname -0.0552 14 C8 -3.1383 -0.5759 -0.0541 C.3 1 noname -0.0604 15 C9 -1.4832 -4.9198 -0.1471 C.3 1 noname 0.0097 16 C10 -0.9853 -5.0633 -1.6298 C.3 1 noname 0.0494 17 C11 -2.5658 0.9527 2.4542 C.2 1 noname -0.0328 18 C12 -0.3662 0.0556 1.9921 C.2 1 noname -0.0732 19 C13 -1.5295 -6.3191 -2.3350 C.3 1 noname -0.0155 20 C14 0.4777 -4.9764 -1.6390 C.2 1 noname 0.0423 21 C15 -2.0726 2.2618 2.3171 C.2 1 noname -0.0028 22 C16 0.1482 1.3592 1.8936 C.2 1 noname -0.0532 23 C17 -0.7037 2.4599 2.0727 C.2 1 noname -0.0386 24 C18 -3.0065 -6.3557 -2.3499 C.2 1 noname -0.0546 25 C19 -3.6862 -6.2581 -3.5770 C.2 1 noname -0.0570 26 C20 -3.7600 -6.5359 -1.1667 C.2 1 noname -0.0570 27 C21 2.4202 -5.7736 -0.4512 C.3 1 noname 0.0888 28 C22 -5.0923 -6.2916 -3.5751 C.2 1 noname -0.0605 29 C23 -5.1394 -6.3868 -1.1428 C.2 1 noname -0.0605 30 C24 -5.8116 -6.3232 -2.3673 C.2 1 noname -0.0616 31 C25 2.3344 -6.0624 0.9844 C.2 1 noname 0.1423 32 H1 -3.5939 -2.5687 0.6662 H 1 noname 0.0322 33 H2 -1.6877 -3.0232 3.8593 H 1 noname 0.0288 34 H3 -0.4057 -2.3521 2.9850 H 1 noname 0.0288 35 H4 -2.0976 -2.6001 -0.9832 H 1 noname 0.0433 36 H5 -0.7470 -1.8687 -0.1914 H 1 noname 0.0433 37 H6 -2.1601 -4.6730 2.2755 H 1 noname 0.0430 38 H7 -0.4167 -4.6067 2.4393 H 1 noname 0.0430 39 H8 -3.4734 -1.6323 4.1009 H 1 noname 0.0239 40 H9 -4.4729 -1.1886 2.7079 H 1 noname 0.0239 41 H10 -3.9892 -2.8639 2.9344 H 1 noname 0.0239 42 H11 -3.4170 -0.7748 -1.0881 H 1 noname 0.0234 43 H12 -3.9737 -0.1123 0.4529 H 1 noname 0.0234 44 H13 -2.2928 0.1049 -0.1196 H 1 noname 0.0234 45 H14 -2.5504 -4.8135 -0.0730 H 1 noname 0.0438 46 H15 -1.1546 -5.7999 0.4056 H 1 noname 0.0438 47 H16 -1.3448 -4.2842 -2.2973 H 1 noname 0.0414 48 H17 -3.5781 0.8587 2.5312 H 1 noname 0.0653 49 H18 0.2765 -0.7048 1.7560 H 1 noname 0.0625 50 H19 -1.1491 -7.2100 -1.8353 H 1 noname 0.0324 51 H20 -1.1464 -6.2622 -3.3538 H 1 noname 0.0324 52 H21 1.1429 1.5076 1.7085 H 1 noname 0.0623 53 H22 -0.3271 3.4044 2.0417 H 1 noname 0.0650 54 H23 0.7316 -6.8364 -0.9732 H 1 noname 0.1316 55 H24 -3.1711 -6.2249 -4.4644 H 1 noname 0.0625 56 H25 -3.3229 -6.7283 -0.2681 H 1 noname 0.0625 57 H26 -2.3941 4.1532 2.3200 H 1 noname 0.2181 58 H27 2.7344 -4.7400 -0.5958 H 1 noname 0.0541 59 H28 3.1878 -6.4425 -0.8405 H 1 noname 0.0541 60 H29 -5.5917 -6.2967 -4.4575 H 1 noname 0.0622 61 H30 -5.6252 -6.3818 -0.2370 H 1 noname 0.0622 62 H31 -6.8258 -6.3603 -2.3559 H 1 noname 0.0622 63 H32 3.3546 -5.7544 2.6981 H 1 noname 0.2213 @BOND 1 1 21 1 2 1 57 1 3 2 20 2 4 3 31 1 5 3 63 1 6 4 31 2 7 5 10 1 8 5 11 1 9 5 15 1 10 6 20 1 11 6 27 1 12 6 54 1 13 7 8 1 14 7 9 1 15 7 12 1 16 7 13 1 17 8 10 1 18 8 14 1 19 8 32 1 20 9 11 1 21 9 33 1 22 9 34 1 23 10 35 1 24 10 36 1 25 11 37 1 26 11 38 1 27 12 17 2 28 12 18 1 29 13 39 1 30 13 40 1 31 13 41 1 32 14 42 1 33 14 43 1 34 14 44 1 35 15 16 1 36 15 45 1 37 15 46 1 38 16 19 1 39 16 20 1 40 16 47 1 41 17 21 1 42 17 48 1 43 18 22 2 44 18 49 1 45 19 24 1 46 19 50 1 47 19 51 1 48 21 23 2 49 22 23 1 50 22 52 1 51 23 53 1 52 24 25 2 53 24 26 1 54 25 28 1 55 25 55 1 56 26 29 2 57 26 56 1 58 27 31 1 59 27 58 1 60 27 59 1 61 28 30 2 62 28 60 1 63 29 30 1 64 29 61 1 65 30 62 1 @SUBSTRUCTURE 1 noname 1