@MOLECULE DB01329 71 75 1 SMALL USER_CHARGES @ATOM 1 S1 2.2275 -0.3189 1.7937 S.3 1 noname -0.1351 2 C1 3.8777 -0.8411 1.1700 C.3 1 noname 0.0924 3 C2 1.2521 -1.8950 1.8109 C.3 1 noname 0.0189 4 N1 3.6957 -1.7848 0.1487 N.3 1 noname 0.0603 5 C3 4.6701 -0.0320 0.1218 C.3 1 noname 0.1141 6 C4 1.7407 -2.9166 0.8856 C.2 1 noname 0.0146 7 C5 2.8582 -2.8152 0.1208 C.2 1 noname 0.0336 8 C6 4.4636 -1.1924 -0.8753 C.2 1 noname 0.0861 9 N2 4.0790 1.2236 -0.3323 N.3 1 noname -0.0633 10 C7 0.9475 -4.0986 0.7473 C.3 1 noname 0.0249 11 C8 3.1386 -3.8376 -0.7311 C.2 1 noname 0.1010 12 O1 4.8129 -1.4743 -2.0419 O.2 1 noname -0.2823 13 C9 4.7100 2.2958 0.4380 C.2 1 noname 0.0522 14 S2 -0.0723 -3.9753 -0.7662 S.3 1 noname -0.0373 15 O2 4.3254 -4.1012 -1.0219 O.2 1 noname -0.2530 16 O3 2.1353 -4.5679 -1.2625 O.3 1 noname -0.2142 17 O4 5.5946 2.1288 1.3053 O.2 1 noname -0.2883 18 C10 4.1283 3.6548 0.0267 C.3 1 noname 0.1143 19 C11 -1.3716 -5.1439 -0.6622 C.2 1 noname 0.0758 20 N3 2.6731 3.5771 0.1594 N.3 1 noname -0.0545 21 C12 4.6725 4.7766 0.8235 C.2 1 noname -0.0557 22 N4 -2.2443 -5.3702 -1.6490 N.2 1 noname -0.1041 23 N5 -1.6960 -5.9230 0.3785 N.3 1 noname 0.0718 24 C13 1.9777 4.4412 -0.7994 C.2 1 noname 0.0124 25 C14 5.4213 5.7913 0.1365 C.2 1 noname -0.0407 26 C15 4.4369 4.8525 2.2471 C.2 1 noname -0.0407 27 N6 -3.0663 -6.2545 -1.2032 N.2 1 noname -0.0818 28 N7 -2.7380 -6.5851 0.0098 N.2 1 noname -0.1731 29 C16 -1.0337 -6.0021 1.6208 C.3 1 noname -0.0070 30 O5 2.5427 5.2526 -1.5642 O.2 1 noname -0.2835 31 N8 0.5270 4.2233 -0.7386 N.3 1 noname 0.1038 32 C17 5.9646 6.8806 0.8785 C.2 1 noname -0.0292 33 C18 4.9761 5.9289 2.9928 C.2 1 noname -0.0292 34 C19 -0.1746 5.0195 -1.7884 C.2 1 noname 0.1258 35 C20 -0.0488 4.2228 0.6464 C.3 1 noname 0.0287 36 C21 5.7397 6.9291 2.2975 C.2 1 noname -0.0013 37 O6 -0.0654 4.7655 -3.0074 O.2 1 noname -0.2563 38 C22 -1.0600 6.1996 -1.2499 C.2 1 noname 0.0920 39 C23 -0.3963 5.6540 1.1674 C.3 1 noname 0.0201 40 O7 6.2653 7.9525 3.0038 O.3 1 noname -0.2861 41 O8 -2.0817 6.6767 -1.7893 O.2 1 noname -0.2634 42 N9 -0.4367 6.6388 0.0373 N.3 1 noname -0.0401 43 C24 0.0953 7.9365 0.1830 C.3 1 noname 0.0035 44 C25 1.5703 7.9315 -0.2234 C.3 1 noname -0.0519 45 H1 4.4996 -1.0730 2.0346 H 1 noname 0.0615 46 H2 1.3798 -2.4022 2.7673 H 1 noname 0.0428 47 H3 0.2513 -1.7186 1.4169 H 1 noname 0.0428 48 H4 5.6389 0.4030 0.3674 H 1 noname 0.0592 49 H5 3.3695 1.3301 -1.0432 H 1 noname 0.1319 50 H6 1.7034 -4.8766 0.6410 H 1 noname 0.0432 51 H7 0.3209 -4.0656 1.6386 H 1 noname 0.0432 52 H8 1.6094 -4.9507 -0.5565 H 1 noname 0.2217 53 H9 4.3818 3.8972 -1.0054 H 1 noname 0.0618 54 H10 2.2021 2.9934 0.8359 H 1 noname 0.1335 55 H11 5.5763 5.7351 -0.9409 H 1 noname 0.0627 56 H12 3.8486 4.0928 2.7618 H 1 noname 0.0627 57 H13 -0.8901 -7.0485 1.8900 H 1 noname 0.0455 58 H14 -0.0641 -5.5095 1.5476 H 1 noname 0.0455 59 H15 -1.6348 -5.5095 2.3850 H 1 noname 0.0455 60 H16 6.5382 7.6576 0.3732 H 1 noname 0.0650 61 H17 4.8086 5.9859 4.0684 H 1 noname 0.0650 62 H18 -0.9911 3.6810 0.5643 H 1 noname 0.0455 63 H19 0.7459 3.8399 1.2866 H 1 noname 0.0455 64 H20 -1.4114 5.6156 1.5626 H 1 noname 0.0449 65 H21 0.4262 5.9725 1.8078 H 1 noname 0.0449 66 H22 6.1736 7.7738 3.9425 H 1 noname 0.2181 67 H23 -0.4514 8.5541 -0.5295 H 1 noname 0.0433 68 H24 0.0375 8.1538 1.2496 H 1 noname 0.0433 69 H25 2.1936 7.9294 0.6708 H 1 noname 0.0243 70 H26 1.7811 7.0408 -0.8153 H 1 noname 0.0243 71 H27 1.7871 8.8208 -0.8153 H 1 noname 0.0243 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 1 15 10 14 1 16 11 15 2 17 11 16 1 18 13 17 2 19 13 18 1 20 14 19 1 21 18 20 1 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 23 28 1 30 23 29 1 31 24 30 2 32 24 31 1 33 25 32 1 34 26 33 2 35 27 28 2 36 31 34 1 37 31 35 1 38 32 36 2 39 33 36 1 40 34 37 2 41 34 38 1 42 35 39 1 43 36 40 1 44 38 41 2 45 38 42 1 46 39 42 1 47 42 43 1 48 43 44 1 49 2 45 1 50 3 46 1 51 3 47 1 52 5 48 1 53 9 49 1 54 10 50 1 55 10 51 1 56 16 52 1 57 18 53 1 58 20 54 1 59 25 55 1 60 26 56 1 61 29 57 1 62 29 58 1 63 29 59 1 64 32 60 1 65 33 61 1 66 35 62 1 67 35 63 1 68 39 64 1 69 39 65 1 70 40 66 1 71 43 67 1 72 43 68 1 73 44 69 1 74 44 70 1 75 44 71 1 @SUBSTRUCTURE 1 noname 1