@MOLECULE 71586930 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 2.6006 -0.3310 0.8655 S.3 1 noname -0.1316 2 O1 -1.5674 1.3746 1.4389 O.2 1 noname -0.2864 3 O2 -2.0973 -1.8738 1.9410 O.3 1 noname -0.2134 4 O3 -0.5740 -3.4466 1.8146 O.2 1 noname -0.2489 5 O4 2.5696 2.8673 -0.8401 O.2 1 noname -0.2883 6 O5 2.3000 3.3748 3.5311 O.2 1 noname -0.2884 7 N1 0.1452 -0.1722 0.8427 N.3 1 noname -0.0432 8 N2 1.3212 2.4744 0.9400 N.3 1 noname -0.0633 9 N3 2.6985 4.8450 1.9230 N.3 1 noname -0.0623 10 N4 2.0904 6.6678 4.1773 N.3 1 noname -0.3166 11 C1 1.1454 0.2683 -0.0748 C.3 1 noname 0.0887 12 C2 1.7474 -1.6392 1.8379 C.3 1 noname 0.0376 13 C3 0.2625 -1.1858 1.8468 C.3 1 noname 0.1181 14 C4 0.4851 1.6673 0.1123 C.3 1 noname 0.1135 15 C5 -0.5383 0.9685 0.8527 C.2 1 noname 0.0603 16 C6 2.2876 -1.6447 3.2693 C.3 1 noname -0.0486 17 C7 1.8678 -2.9783 1.1076 C.3 1 noname -0.0486 18 C8 -0.7972 -2.2173 1.8301 C.2 1 noname 0.1448 19 C9 2.4251 3.0857 0.3821 C.2 1 noname 0.0522 20 C10 3.4349 3.8889 1.1361 C.3 1 noname 0.1132 21 C11 4.5974 4.5599 0.4564 C.2 1 noname -0.0435 22 C12 2.1013 4.5419 3.1201 C.2 1 noname 0.0524 23 C13 5.5139 5.2964 1.2701 C.2 1 noname -0.0498 24 C14 4.9014 4.5096 -0.9501 C.2 1 noname -0.0498 25 C15 1.2523 5.4821 3.9314 C.3 1 noname 0.1045 26 C16 6.6322 5.9763 0.7294 C.2 1 noname -0.0586 27 C17 6.0177 5.1826 -1.5006 C.2 1 noname -0.0586 28 C18 0.5832 5.0053 5.2416 C.2 1 noname -0.0438 29 C19 6.8801 5.9190 -0.6566 C.2 1 noname -0.0611 30 C20 -0.2502 5.9153 6.0082 C.2 1 noname -0.0499 31 C21 0.7405 3.6581 5.7673 C.2 1 noname -0.0499 32 C22 -0.8767 5.5078 7.2409 C.2 1 noname -0.0586 33 C23 0.1337 3.2229 6.9847 C.2 1 noname -0.0586 34 C24 -0.6638 4.1667 7.6991 C.2 1 noname -0.0611 35 H1 1.1015 -0.1286 -1.0915 H 1 noname 0.0611 36 H2 0.1307 -0.6876 2.8048 H 1 noname 0.0595 37 H3 0.1017 2.1325 -0.8076 H 1 noname 0.0592 38 H4 1.3623 -3.7532 1.6838 H 1 noname 0.0245 39 H5 1.4064 -2.8981 0.1233 H 1 noname 0.0245 40 H6 2.9206 -3.2375 0.9952 H 1 noname 0.0245 41 H7 1.7821 -2.4198 3.8454 H 1 noname 0.0245 42 H8 2.1065 -0.6735 3.7297 H 1 noname 0.0245 43 H9 3.3589 -1.8449 3.2526 H 1 noname 0.0245 44 H10 1.1070 2.4915 1.8953 H 1 noname 0.1319 45 H11 3.9502 3.1612 1.7659 H 1 noname 0.0618 46 H12 -2.7921 -2.4610 1.5765 H 1 noname 0.2213 47 H13 2.6064 5.7304 1.5528 H 1 noname 0.1322 48 H14 5.3839 5.3620 2.2680 H 1 noname 0.0626 49 H15 4.3493 4.0049 -1.6316 H 1 noname 0.0626 50 H16 0.4687 5.8457 3.2575 H 1 noname 0.0611 51 H17 7.2551 6.5049 1.3401 H 1 noname 0.0622 52 H18 6.1996 5.1365 -2.5032 H 1 noname 0.0622 53 H19 7.6827 6.4094 -1.0513 H 1 noname 0.0622 54 H20 2.3583 7.0867 3.2845 H 1 noname 0.1194 55 H21 1.5641 7.3485 4.7287 H 1 noname 0.1194 56 H22 -0.3956 6.8652 5.6660 H 1 noname 0.0626 57 H23 1.3100 2.9942 5.2426 H 1 noname 0.0626 58 H24 -1.4564 6.1569 7.7730 H 1 noname 0.0622 59 H25 0.2654 2.2725 7.3309 H 1 noname 0.0622 60 H26 -1.1007 3.8742 8.5732 H 1 noname 0.0622 @BOND 1 1 11 1 2 1 12 1 3 2 15 2 4 3 18 1 5 3 46 1 6 4 18 2 7 5 19 2 8 6 22 2 9 7 11 1 10 7 13 1 11 7 15 1 12 14 8 1 13 8 19 1 14 8 44 1 15 20 9 1 16 9 22 1 17 9 47 1 18 25 10 1 19 10 54 1 20 10 55 1 21 11 14 1 22 11 35 1 23 12 13 1 24 12 16 1 25 12 17 1 26 13 18 1 27 13 36 1 28 14 15 1 29 14 37 1 30 16 41 1 31 16 42 1 32 16 43 1 33 17 38 1 34 17 39 1 35 17 40 1 36 19 20 1 37 20 21 1 38 20 45 1 39 21 23 2 40 21 24 1 41 22 25 1 42 23 26 1 43 23 48 1 44 24 27 2 45 24 49 1 46 25 28 1 47 25 50 1 48 26 29 2 49 26 51 1 50 27 29 1 51 27 52 1 52 28 30 2 53 28 31 1 54 29 53 1 55 30 32 1 56 30 56 1 57 31 33 2 58 31 57 1 59 32 34 2 60 32 58 1 61 33 34 1 62 33 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1