@MOLECULE 50420719 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 7.3615 10.0754 -1.7609 S 1 noname -0.0613 2 O1 7.4262 9.6659 -0.2090 O.2 1 noname -0.1932 3 O2 7.9838 11.5525 -1.8801 O.2 1 noname -0.1932 4 N1 5.6597 10.1535 -2.2186 N.3 1 noname 0.0110 5 C1 8.3096 8.8943 -2.8191 C.3 1 noname 0.0604 6 C2 5.0672 8.7739 -2.2940 C.3 1 noname 0.0290 7 C3 4.9821 11.2433 -1.4479 C.3 1 noname 0.0290 8 C4 4.0478 8.4548 -1.1702 C.3 1 noname 0.0129 9 C5 3.4635 10.9928 -1.3189 C.3 1 noname 0.0129 10 N2 3.1406 9.5904 -0.8423 N.3 1 noname -0.2947 11 C6 2.8980 9.4705 0.6077 C.3 1 noname 0.0422 12 C7 1.7626 10.3227 0.9528 C.2 1 noname 0.0303 13 N3 0.5295 10.1848 0.4382 N.2 1 noname -0.2030 14 C8 1.8824 11.4884 1.7026 C.2 1 noname -0.0583 15 C9 -0.1442 11.2779 0.8365 C.2 1 noname -0.0288 16 N4 0.6704 12.0544 1.5976 N.3 1 noname -0.0842 17 C10 -1.4719 11.6546 0.5502 C.2 1 noname 0.0813 18 C11 0.2499 13.2351 2.1469 C.2 1 noname -0.0685 19 N5 -1.8453 12.8277 1.1253 N.2 1 noname -0.2024 20 N6 -2.3355 10.9679 -0.2614 N.3 1 noname -0.0766 21 C12 -1.1026 13.6449 1.9191 C.2 1 noname 0.0305 22 C13 -3.0746 9.8025 0.2133 C.3 1 noname 0.0282 23 C14 -2.6235 11.5558 -1.5523 C.3 1 noname 0.0282 24 C15 -1.7806 14.8118 2.4440 C.2 1 noname 0.0323 25 C16 -4.5483 9.7354 -0.3350 C.3 1 noname 0.0599 26 C17 -4.1678 11.6914 -1.7981 C.3 1 noname 0.0599 27 C18 -3.1768 15.1111 2.2499 C.2 1 noname 0.0821 28 C19 -1.0699 15.7765 3.2254 C.2 1 noname 0.0417 29 O3 -4.9972 11.0493 -0.7771 O.3 1 noname -0.3786 30 N7 -3.7172 16.2400 2.7735 N.2 1 noname -0.1954 31 C20 -4.3227 14.4700 1.5593 C.3 1 noname 0.4338 32 N8 -1.6794 16.8892 3.7246 N.2 1 noname -0.2263 33 C21 -2.9978 17.1294 3.5001 C.2 1 noname 0.0955 34 F1 -4.2961 13.2474 0.9707 F 1 noname -0.1645 35 F2 -4.9079 15.3734 0.7101 F 1 noname -0.1645 36 F3 -5.2822 14.3963 2.5359 F 1 noname -0.1645 37 N9 -3.6000 18.2392 3.9887 N.3 1 noname -0.0786 38 H1 8.8645 8.2031 -2.1848 H 1 noname 0.0440 39 H2 7.6179 8.3344 -3.4484 H 1 noname 0.0440 40 H3 9.0059 9.4487 -3.4484 H 1 noname 0.0440 41 H4 4.5080 8.7551 -3.2294 H 1 noname 0.0458 42 H5 5.9073 8.0950 -2.1476 H 1 noname 0.0458 43 H6 5.3972 11.1952 -0.4412 H 1 noname 0.0458 44 H7 5.1039 12.1470 -2.0451 H 1 noname 0.0458 45 H8 3.3946 7.6718 -1.5552 H 1 noname 0.0444 46 H9 4.6275 8.2838 -0.2631 H 1 noname 0.0444 47 H10 3.1062 11.6609 -0.5353 H 1 noname 0.0444 48 H11 3.0524 11.0648 -2.3258 H 1 noname 0.0444 49 H12 2.5917 8.4421 0.7993 H 1 noname 0.0498 50 H13 3.7696 9.8832 1.1156 H 1 noname 0.0498 51 H14 2.7402 11.8747 2.2531 H 1 noname 0.0815 52 H15 0.9566 13.8195 2.7360 H 1 noname 0.0819 53 H16 -2.5349 8.9500 -0.1992 H 1 noname 0.0459 54 H17 -3.1351 9.9386 1.2931 H 1 noname 0.0459 55 H18 -2.2060 12.5613 -1.4996 H 1 noname 0.0459 56 H19 -2.2333 10.8410 -2.2769 H 1 noname 0.0459 57 H20 -4.5422 9.1200 -1.2347 H 1 noname 0.0580 58 H21 -5.2029 9.4771 0.4975 H 1 noname 0.0580 59 H22 -4.4128 12.7506 -1.7193 H 1 noname 0.0580 60 H23 -4.3953 11.1461 -2.7141 H 1 noname 0.0580 61 H24 -0.0103 15.6579 3.4520 H 1 noname 0.0848 62 H25 -3.0558 19.0703 4.1709 H 1 noname 0.1273 63 H26 -4.5934 18.2360 4.1709 H 1 noname 0.1273 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 2 16 14 16 1 17 15 17 1 18 15 16 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 27 31 1 35 28 32 2 36 30 33 2 37 31 34 1 38 31 35 1 39 31 36 1 40 32 33 1 41 33 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 9 48 1 53 11 49 1 54 11 50 1 55 14 51 1 56 18 52 1 57 22 53 1 58 22 54 1 59 23 55 1 60 23 56 1 61 25 57 1 62 25 58 1 63 26 59 1 64 26 60 1 65 28 61 1 66 37 62 1 67 37 63 1 @SUBSTRUCTURE 1 noname 1