@MOLECULE 125441 69 73 1 SMALL USER_CHARGES @ATOM 1 S1 3.2678 0.9220 2.2276 S 1 noname -0.0612 2 O1 3.4298 0.5200 0.6978 O.2 1 noname -0.1932 3 O2 4.5425 1.7489 2.6961 O.2 1 noname -0.1932 4 N1 3.1241 -0.5114 3.1891 N.3 1 noname 0.0112 5 C1 1.7908 1.9307 2.4297 C.3 1 noname 0.0604 6 C2 1.7875 -1.1306 2.9612 C.3 1 noname 0.0316 7 C3 4.3708 -1.3215 3.0636 C.3 1 noname 0.0290 8 C4 1.8153 -2.4445 2.1351 C.3 1 noname 0.0216 9 C5 4.1321 -2.8442 3.2292 C.3 1 noname 0.0133 10 N2 3.0185 -3.3743 2.3497 N.3 1 noname -0.2912 11 C6 0.4552 -3.0941 2.4397 C.3 1 noname -0.0482 12 C7 3.5415 -4.0696 1.1006 C.3 1 noname 0.0340 13 C8 2.4726 -4.5963 0.2121 C.2 1 noname -0.0312 14 C9 4.5965 -5.2137 1.3131 C.3 1 noname -0.0452 15 C10 1.5783 -5.6057 0.6491 C.2 1 noname 0.0138 16 C11 2.3626 -4.0708 -1.1000 C.2 1 noname -0.0051 17 N3 0.6168 -6.0495 -0.1859 N.2 1 noname -0.2479 18 C12 1.3622 -4.5395 -1.9919 C.2 1 noname 0.0053 19 C13 0.4760 -5.5301 -1.4417 C.2 1 noname 0.0551 20 C14 1.2220 -3.9908 -3.3049 C.2 1 noname 0.0642 21 N4 -0.7157 -5.8402 -1.9732 N.3 1 noname 0.0137 22 N5 1.5377 -2.6792 -3.6007 N.2 1 noname -0.2501 23 C15 0.7384 -4.7746 -4.3758 C.2 1 noname 0.0373 24 C16 -1.7862 -5.0455 -1.7139 C.2 1 noname 0.0044 25 C17 1.4097 -2.1065 -4.8407 C.2 1 noname 0.0550 26 N6 0.3837 -6.0630 -4.4833 N.2 1 noname -0.2203 27 C18 0.5859 -4.1826 -5.6242 C.2 1 noname 0.1148 28 C19 -3.0422 -5.3939 -2.2500 C.2 1 noname 0.0024 29 C20 -1.6985 -3.8613 -0.9131 C.2 1 noname 0.0227 30 N7 0.9233 -2.8826 -5.8534 N.2 1 noname -0.2291 31 C21 1.7812 -0.7133 -5.0699 C.3 1 noname 0.0663 32 C22 -0.0193 -6.2514 -5.7508 C.2 1 noname -0.0476 33 N8 0.0985 -5.1076 -6.4575 N.3 1 noname 0.0020 34 N9 -4.1178 -4.5813 -1.9838 N.2 1 noname -0.2146 35 C23 -2.8169 -3.0240 -0.6417 C.2 1 noname 0.0783 36 C24 -4.0404 -3.4376 -1.2170 C.2 1 noname 0.0786 37 F1 -2.7200 -1.9504 0.0868 F 1 noname -0.1465 38 O3 -5.1524 -2.6999 -1.0123 O.3 1 noname -0.2346 39 C25 -5.2687 -1.7244 -2.0376 C.3 1 noname 0.0441 40 H1 1.5880 2.0692 3.4917 H 1 noname 0.0440 41 H2 1.9469 2.9018 1.9600 H 1 noname 0.0440 42 H3 0.9431 1.4319 1.9600 H 1 noname 0.0440 43 H4 1.4303 -1.3988 3.9555 H 1 noname 0.0461 44 H5 1.2399 -0.4019 2.3635 H 1 noname 0.0461 45 H6 4.7101 -1.1678 2.0392 H 1 noname 0.0458 46 H7 4.9992 -1.0109 3.8983 H 1 noname 0.0458 47 H8 1.9609 -2.2352 1.0753 H 1 noname 0.0478 48 H9 5.0393 -3.3376 2.8803 H 1 noname 0.0444 49 H10 3.7906 -2.9925 4.2536 H 1 noname 0.0444 50 H11 0.3176 -3.1599 3.5190 H 1 noname 0.0247 51 H12 -0.3416 -2.4884 2.0080 H 1 noname 0.0247 52 H13 0.4256 -4.0945 2.0080 H 1 noname 0.0247 53 H14 4.0089 -3.2205 0.6018 H 1 noname 0.0515 54 H15 4.7463 -5.3762 2.3804 H 1 noname 0.0250 55 H16 4.2334 -6.1328 0.8531 H 1 noname 0.0250 56 H17 5.5420 -4.9262 0.8531 H 1 noname 0.0250 57 H18 1.6309 -6.0480 1.6440 H 1 noname 0.0843 58 H19 3.0562 -3.2964 -1.4273 H 1 noname 0.0634 59 H20 -0.8055 -6.6583 -2.5587 H 1 noname 0.1358 60 H21 -3.1805 -6.2833 -2.8648 H 1 noname 0.0857 61 H22 -0.7333 -3.5838 -0.4895 H 1 noname 0.0672 62 H23 1.9153 -0.2107 -4.1121 H 1 noname 0.0312 63 H24 2.7128 -0.6739 -5.6344 H 1 noname 0.0312 64 H25 0.9930 -0.2152 -5.6344 H 1 noname 0.0312 65 H26 -0.3889 -7.1965 -6.1487 H 1 noname 0.1013 66 H27 -0.1349 -4.9694 -7.4304 H 1 noname 0.1552 67 H28 -5.3780 -2.2215 -3.0014 H 1 noname 0.0535 68 H29 -6.1430 -1.1014 -1.8488 H 1 noname 0.0535 69 H30 -4.3743 -1.1014 -2.0495 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