@MOLECULE 125248 63 68 1 SMALL USER_CHARGES @ATOM 1 S1 5.3543 6.7338 -1.1894 S 1 noname -0.0613 2 O1 5.3228 6.6340 0.3972 O.2 1 noname -0.1932 3 O2 6.8280 7.0893 -1.6689 O.2 1 noname -0.1932 4 N1 4.8751 5.2162 -1.8729 N.3 1 noname 0.0110 5 C1 4.2197 8.0214 -1.7322 C.3 1 noname 0.0604 6 C2 5.8862 4.1603 -1.5098 C.3 1 noname 0.0290 7 C3 3.4383 4.9629 -1.5630 C.3 1 noname 0.0290 8 C4 5.4285 3.1384 -0.4103 C.3 1 noname 0.0128 9 C5 3.1025 3.4550 -1.5114 C.3 1 noname 0.0128 10 N2 4.0135 2.6989 -0.5898 N.3 1 noname -0.2955 11 C6 3.3874 2.4314 0.7094 C.3 1 noname 0.0330 12 C7 2.1186 1.6990 0.5478 C.2 1 noname 0.0516 13 S2 1.9638 0.1268 -0.2097 S.3 1 noname -0.1972 14 C8 0.8397 2.2393 0.7299 C.2 1 noname 0.0404 15 C9 0.2215 0.1315 -0.2234 C.2 1 noname -0.0003 16 C10 -0.1839 1.3730 0.3171 C.2 1 noname 0.0860 17 C11 -0.7465 -0.8281 -0.5709 C.2 1 noname 0.0733 18 N3 -1.4962 1.6347 0.4575 N.2 1 noname -0.2412 19 N4 -2.0383 -0.4711 -0.3887 N.2 1 noname -0.2316 20 N5 -0.4914 -2.0970 -0.9841 N.3 1 noname -0.0829 21 C12 -2.4643 0.7288 0.1173 C.2 1 noname 0.0791 22 C13 -0.2412 -2.3792 -2.3820 C.3 1 noname 0.0282 23 C14 -0.6748 -3.1416 -0.0053 C.3 1 noname 0.0282 24 C15 -3.8494 0.9980 0.2983 C.2 1 noname 0.0020 25 C16 -0.9677 -3.6789 -2.8636 C.3 1 noname 0.0599 26 C17 -1.8118 -4.0892 -0.4960 C.3 1 noname 0.0599 27 C18 -4.8267 0.0149 -0.0819 C.2 1 noname 0.0375 28 C19 -4.2685 2.2564 0.8614 C.2 1 noname 0.0014 29 O3 -1.9917 -4.1798 -1.9473 O.3 1 noname -0.3786 30 C20 -6.1812 0.3428 0.1141 C.2 1 noname 0.0516 31 C21 -5.6325 2.5874 1.0601 C.2 1 noname 0.0108 32 N6 -7.2896 -0.3597 -0.1454 N.2 1 noname -0.1997 33 C22 -6.5527 1.5873 0.6645 C.2 1 noname 0.0399 34 C23 -8.3310 0.4132 0.2273 C.2 1 noname 0.1321 35 O4 -7.8982 1.6026 0.7227 O.3 1 noname -0.3519 36 N7 -9.6183 0.0563 0.1230 N.3 1 noname -0.0643 37 H1 3.7857 8.5138 -0.8620 H 1 noname 0.0440 38 H2 4.7608 8.7534 -2.3317 H 1 noname 0.0440 39 H3 3.4254 7.5766 -2.3317 H 1 noname 0.0440 40 H4 6.0239 3.5839 -2.4247 H 1 noname 0.0458 41 H5 6.7226 4.7141 -1.0835 H 1 noname 0.0458 42 H6 3.2844 5.3544 -0.5574 H 1 noname 0.0458 43 H7 2.8818 5.3810 -2.4017 H 1 noname 0.0458 44 H8 6.0264 2.2368 -0.5436 H 1 noname 0.0444 45 H9 5.4443 3.6667 0.5430 H 1 noname 0.0444 46 H10 2.1075 3.3703 -1.0747 H 1 noname 0.0444 47 H11 3.2964 3.0565 -2.5073 H 1 noname 0.0444 48 H12 4.0639 1.7646 1.2442 H 1 noname 0.0489 49 H13 3.1323 3.4030 1.1326 H 1 noname 0.0489 50 H14 0.6601 3.2295 1.1486 H 1 noname 0.0657 51 H15 -0.6815 -1.5380 -2.9175 H 1 noname 0.0459 52 H16 0.8319 -2.5608 -2.4402 H 1 noname 0.0459 53 H17 0.2588 -3.7042 0.0024 H 1 noname 0.0459 54 H18 -1.0159 -2.6394 0.9000 H 1 noname 0.0459 55 H19 -1.5185 -3.4191 -3.7677 H 1 noname 0.0580 56 H20 -0.2189 -4.4706 -2.8903 H 1 noname 0.0580 57 H21 -1.5252 -5.0985 -0.2006 H 1 noname 0.0580 58 H22 -2.7489 -3.6621 -0.1386 H 1 noname 0.0580 59 H23 -4.5491 -0.9501 -0.5060 H 1 noname 0.0653 60 H24 -3.5184 2.9924 1.1508 H 1 noname 0.0631 61 H25 -5.9501 3.5396 1.4851 H 1 noname 0.0651 62 H26 -10.3372 0.7646 0.0837 H 1 noname 0.1278 63 H27 -9.8698 -0.9211 0.0837 H 1 noname 0.1278 @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 1 16 14 16 1 17 15 17 1 18 15 16 2 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 28 31 2 35 30 32 1 36 30 33 2 37 31 33 1 38 32 34 2 39 33 35 1 40 34 36 1 41 34 35 1 42 5 37 1 43 5 38 1 44 5 39 1 45 6 40 1 46 6 41 1 47 7 42 1 48 7 43 1 49 8 44 1 50 8 45 1 51 9 46 1 52 9 47 1 53 11 48 1 54 11 49 1 55 14 50 1 56 22 51 1 57 22 52 1 58 23 53 1 59 23 54 1 60 25 55 1 61 25 56 1 62 26 57 1 63 26 58 1 64 27 59 1 65 28 60 1 66 31 61 1 67 36 62 1 68 36 63 1 @SUBSTRUCTURE 1 noname 1