@MOLECULE 115999 70 73 1 SMALL USER_CHARGES @ATOM 1 S1 -7.9064 6.8786 10.4698 S 1 noname 0.0427 2 O1 -9.1037 7.5922 11.2347 O.2 1 noname -0.1930 3 O2 -8.3591 6.5281 8.9864 O.2 1 noname -0.1930 4 C1 -6.4849 7.9817 10.4185 C.3 1 noname 0.0581 5 C2 -7.4598 5.3643 11.3344 C.3 1 noname 0.0459 6 C3 -5.2486 7.2000 9.9697 C.3 1 noname -0.0240 7 C4 -4.0404 8.1376 9.9261 C.3 1 noname -0.0005 8 N1 -2.8591 7.3907 9.4973 N.3 1 noname -0.3006 9 C5 -3.0969 6.8208 8.1361 C.3 1 noname 0.0116 10 C6 -1.6438 8.2438 9.6614 C.3 1 noname 0.0116 11 C7 -1.8187 6.0970 7.5983 C.3 1 noname 0.0189 12 C8 -0.3701 7.5392 9.0927 C.3 1 noname 0.0189 13 N2 -0.5916 6.9445 7.7266 N.3 1 noname -0.0604 14 C9 -0.3337 7.7156 6.4655 C.2 1 noname 0.0481 15 O3 -0.8625 7.3215 5.4036 O.2 1 noname -0.2877 16 C10 0.5223 8.9258 6.4264 C.2 1 noname 0.0913 17 C11 1.7242 8.8976 5.6520 C.2 1 noname 0.0796 18 C12 0.0822 10.0858 7.1368 C.2 1 noname 0.0796 19 F1 2.0553 7.8420 4.9675 F 1 noname -0.1548 20 C13 2.5481 10.0596 5.6524 C.2 1 noname 0.0265 21 F2 -1.0550 10.0917 7.7687 F 1 noname -0.1548 22 C14 0.9207 11.2307 7.1332 C.2 1 noname 0.0265 23 C15 2.1788 11.2250 6.4046 C.2 1 noname 0.0121 24 C16 3.0526 12.3869 6.4658 C.2 1 noname 0.0478 25 N3 2.8226 13.2169 7.5406 N.2 1 noname -0.2213 26 C17 4.1049 12.7384 5.5412 C.2 1 noname 0.0415 27 C18 3.4995 14.3731 7.7871 C.2 1 noname 0.0456 28 C19 4.5263 12.0904 4.4627 C.1 1 noname -0.0100 29 C20 4.7840 13.9401 5.8097 C.2 1 noname 0.0371 30 N4 4.4719 14.7068 6.8924 N.2 1 noname -0.2300 31 C21 4.9424 11.5290 3.4788 C.1 1 noname -0.0269 32 C22 5.8468 14.3763 4.9086 C.3 1 noname 0.0467 33 C23 5.3851 10.8995 2.3950 C.2 1 noname -0.0258 34 C24 7.1600 14.4886 5.6855 C.3 1 noname -0.0597 35 C25 4.6362 9.8135 1.8430 C.2 1 noname 0.0129 36 C26 6.6115 11.2860 1.7562 C.2 1 noname -0.0243 37 N5 5.1410 9.1940 0.7169 N.2 1 noname -0.2633 38 C27 7.1133 10.6310 0.5933 C.2 1 noname -0.0315 39 C28 6.3209 9.5597 0.0954 C.2 1 noname 0.0173 40 N6 6.7248 8.8934 -0.9948 N.3 1 noname -0.1209 41 H1 -6.6273 8.7214 9.6306 H 1 noname 0.0463 42 H2 -6.2382 8.3037 11.4302 H 1 noname 0.0463 43 H3 -7.5093 5.5322 12.4103 H 1 noname 0.0426 44 H4 -8.1535 4.5702 11.0583 H 1 noname 0.0426 45 H5 -6.4462 5.0737 11.0583 H 1 noname 0.0426 46 H6 -5.0454 6.4607 10.7446 H 1 noname 0.0292 47 H7 -5.4345 6.8784 8.9450 H 1 noname 0.0292 48 H8 -4.2265 8.8777 9.1478 H 1 noname 0.0431 49 H9 -3.8374 8.4600 10.9474 H 1 noname 0.0431 50 H10 -3.8676 6.0611 8.2667 H 1 noname 0.0444 51 H11 -3.2802 7.6773 7.4874 H 1 noname 0.0444 52 H12 -1.8228 9.1277 9.0492 H 1 noname 0.0444 53 H13 -1.5017 8.3457 10.7373 H 1 noname 0.0444 54 H14 -1.6442 5.2366 8.2444 H 1 noname 0.0449 55 H15 -1.9604 5.9543 6.5270 H 1 noname 0.0449 56 H16 0.3815 8.3159 8.9511 H 1 noname 0.0449 57 H17 -0.1619 6.6920 9.7462 H 1 noname 0.0449 58 H18 3.4704 10.0569 5.0715 H 1 noname 0.0660 59 H19 0.5994 12.1119 7.6885 H 1 noname 0.0660 60 H20 3.2754 14.9968 8.6524 H 1 noname 0.1061 61 H21 5.9650 13.5779 4.1759 H 1 noname 0.0329 62 H22 5.5705 15.3789 4.5823 H 1 noname 0.0329 63 H23 6.9519 14.4708 6.7553 H 1 noname 0.0234 64 H24 7.8077 13.6508 5.4274 H 1 noname 0.0234 65 H25 7.6560 15.4243 5.4274 H 1 noname 0.0234 66 H26 3.6975 9.4643 2.2730 H 1 noname 0.0853 67 H27 7.1868 12.1130 2.1723 H 1 noname 0.0637 68 H28 8.0455 10.9308 0.1145 H 1 noname 0.0656 69 H29 6.0567 8.6423 -1.7095 H 1 noname 0.1257 70 H30 7.6972 8.6423 -1.1018 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 17 20 1 21 18 21 1 22 18 22 2 23 20 23 2 24 22 23 1 25 23 24 1 26 24 25 2 27 24 26 1 28 25 27 1 29 26 28 1 30 26 29 2 31 27 30 2 32 28 31 3 33 29 32 1 34 29 30 1 35 31 33 1 36 32 34 1 37 33 35 2 38 33 36 1 39 35 37 1 40 36 38 2 41 37 39 2 42 38 39 1 43 39 40 1 44 4 41 1 45 4 42 1 46 5 43 1 47 5 44 1 48 5 45 1 49 6 46 1 50 6 47 1 51 7 48 1 52 7 49 1 53 9 50 1 54 9 51 1 55 10 52 1 56 10 53 1 57 11 54 1 58 11 55 1 59 12 56 1 60 12 57 1 61 20 58 1 62 22 59 1 63 27 60 1 64 32 61 1 65 32 62 1 66 34 63 1 67 34 64 1 68 34 65 1 69 35 66 1 70 36 67 1 71 38 68 1 72 40 69 1 73 40 70 1 @SUBSTRUCTURE 1 noname 1