@MOLECULE 125440 69 73 1 SMALL USER_CHARGES @ATOM 1 S1 2.3879 -0.4212 5.9749 S 1 noname -0.0612 2 O1 2.3578 -0.9622 7.4697 O.2 1 noname -0.1932 3 O2 1.2498 0.6726 5.7841 O.2 1 noname -0.1932 4 N1 2.1153 -1.7351 4.8798 N.3 1 noname 0.0112 5 C1 3.9937 0.3184 5.6367 C.3 1 noname 0.0604 6 C2 1.8876 -1.1989 3.5069 C.3 1 noname 0.0316 7 C3 3.2597 -2.6813 4.9465 C.3 1 noname 0.0290 8 C4 1.5612 -2.3478 2.5051 C.3 1 noname 0.0216 9 C5 3.0085 -3.9113 4.0282 C.3 1 noname 0.0133 10 N2 2.5537 -3.5029 2.6435 N.3 1 noname -0.2912 11 C6 0.0591 -2.6810 2.6850 C.3 1 noname -0.0482 12 C7 2.7108 -4.5030 1.5064 C.3 1 noname 0.0340 13 C8 3.9801 -5.3295 1.5445 C.2 1 noname -0.0312 14 C9 1.4061 -5.3050 1.1764 C.3 1 noname -0.0452 15 C10 5.2290 -4.6986 1.3279 C.2 1 noname 0.0138 16 C11 4.0254 -6.7222 1.8372 C.2 1 noname -0.0051 17 N3 6.3831 -5.4245 1.4015 N.2 1 noname -0.2479 18 C12 5.2025 -7.4982 1.8926 C.2 1 noname 0.0053 19 C13 6.4291 -6.7787 1.6574 C.2 1 noname 0.0551 20 C14 5.0340 -8.8949 2.1689 C.2 1 noname 0.0642 21 N4 7.6559 -7.3982 1.6404 N.3 1 noname 0.0137 22 N5 4.0290 -9.3202 3.0212 N.2 1 noname -0.2501 23 C15 5.8527 -9.9125 1.6313 C.2 1 noname 0.0373 24 C16 8.6523 -7.2326 0.7256 C.2 1 noname 0.0044 25 C17 3.8467 -10.6092 3.4437 C.2 1 noname 0.0550 26 N6 6.8214 -9.9297 0.7090 N.2 1 noname -0.2203 27 C18 5.6866 -11.2142 2.1096 C.2 1 noname 0.1148 28 C19 9.8799 -7.9582 0.8566 C.2 1 noname 0.0024 29 C20 8.4882 -6.3655 -0.4060 C.2 1 noname 0.0227 30 N7 4.7167 -11.5578 2.9999 N.2 1 noname -0.2291 31 C21 2.7512 -10.9569 4.3440 C.3 1 noname 0.0663 32 C22 7.2766 -11.1981 0.6702 C.2 1 noname -0.0476 33 N8 6.6024 -11.9908 1.5301 N.3 1 noname 0.0020 34 N9 10.8583 -7.7724 -0.1096 N.2 1 noname -0.2146 35 C23 9.5024 -6.1804 -1.3881 C.2 1 noname 0.0783 36 C24 10.6948 -6.9230 -1.1917 C.2 1 noname 0.0786 37 F1 9.3452 -5.3804 -2.4019 F 1 noname -0.1465 38 O3 11.6993 -6.7985 -2.0850 O.3 1 noname -0.2346 39 C25 11.5406 -7.7645 -3.1135 C.3 1 noname 0.0441 40 H1 4.4932 0.5485 6.5778 H 1 noname 0.0440 41 H2 4.6024 -0.3810 5.0638 H 1 noname 0.0440 42 H3 3.8578 1.2357 5.0638 H 1 noname 0.0440 43 H4 0.9991 -0.5718 3.5798 H 1 noname 0.0461 44 H5 2.8385 -0.7633 3.2000 H 1 noname 0.0461 45 H6 4.1139 -2.1408 4.5387 H 1 noname 0.0458 46 H7 3.2841 -3.0432 5.9744 H 1 noname 0.0458 47 H8 1.7063 -2.0787 1.4588 H 1 noname 0.0478 48 H9 3.9722 -4.4015 3.8900 H 1 noname 0.0444 49 H10 2.1742 -4.4619 4.4628 H 1 noname 0.0444 50 H11 -0.1767 -2.7333 3.7479 H 1 noname 0.0247 51 H12 -0.5442 -1.9033 2.2168 H 1 noname 0.0247 52 H13 -0.1587 -3.6410 2.2168 H 1 noname 0.0247 53 H14 2.9068 -3.8633 0.6459 H 1 noname 0.0515 54 H15 0.9191 -5.6044 2.1045 H 1 noname 0.0250 55 H16 0.7296 -4.6762 0.5976 H 1 noname 0.0250 56 H17 1.6617 -6.1926 0.5976 H 1 noname 0.0250 57 H18 5.3033 -3.6352 1.1005 H 1 noname 0.0843 58 H19 3.0840 -7.2351 2.0345 H 1 noname 0.0634 59 H20 7.8474 -8.0509 2.3869 H 1 noname 0.1358 60 H21 10.0674 -8.6444 1.6825 H 1 noname 0.0857 61 H22 7.5505 -5.8228 -0.5249 H 1 noname 0.0672 62 H23 3.0825 -10.8517 5.3771 H 1 noname 0.0312 63 H24 1.9073 -10.2910 4.1635 H 1 noname 0.0312 64 H25 2.4457 -11.9875 4.1635 H 1 noname 0.0312 65 H26 8.0866 -11.5392 0.0256 H 1 noname 0.1013 66 H27 6.7538 -12.9738 1.7056 H 1 noname 0.1552 67 H28 11.6066 -8.7649 -2.6857 H 1 noname 0.0535 68 H29 10.5671 -7.6351 -3.5864 H 1 noname 0.0535 69 H30 12.3262 -7.6351 -3.8579 H 1 noname 0.0535 @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 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 10 1 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 18 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 25 1 27 23 26 1 28 23 27 2 29 24 28 2 30 24 29 1 31 25 30 2 32 25 31 1 33 26 32 2 34 27 33 1 35 27 30 1 36 28 34 1 37 29 35 2 38 32 33 1 39 34 36 2 40 35 37 1 41 35 36 1 42 36 38 1 43 38 39 1 44 5 40 1 45 5 41 1 46 5 42 1 47 6 43 1 48 6 44 1 49 7 45 1 50 7 46 1 51 8 47 1 52 9 48 1 53 9 49 1 54 11 50 1 55 11 51 1 56 11 52 1 57 12 53 1 58 14 54 1 59 14 55 1 60 14 56 1 61 15 57 1 62 16 58 1 63 21 59 1 64 28 60 1 65 29 61 1 66 31 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 33 66 1 71 39 67 1 72 39 68 1 73 39 69 1 @SUBSTRUCTURE 1 noname 1