@MOLECULE 111704 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 5.2610 -4.7041 1.9205 O.2 1 noname -0.2967 2 C1 4.4428 -4.2265 2.7360 C.2 1 noname 0.0379 3 N1 3.1285 -4.2934 2.4836 N.3 1 noname -0.0788 4 C2 4.9192 -3.5958 3.9636 C.3 1 noname 0.0241 5 C3 2.6652 -4.2875 1.1519 C.3 1 noname 0.0262 6 C4 3.7237 -3.0988 4.7788 C.3 1 noname -0.0307 7 C5 1.1376 -4.3720 1.1430 C.3 1 noname 0.0593 8 C6 2.7991 -4.3083 5.1388 C.3 1 noname -0.0366 9 C7 4.2273 -2.1601 5.9231 C.3 1 noname -0.0366 10 O2 0.6710 -4.3661 -0.1981 O.3 1 noname -0.3832 11 C8 2.1071 -4.2501 6.5468 C.3 1 noname 0.0048 12 C9 3.8661 -2.6515 7.3538 C.3 1 noname 0.0048 13 C10 -0.7468 -4.4445 -0.2064 C.3 1 noname 0.0356 14 N2 2.5088 -3.1425 7.3952 N.3 1 noname -0.0900 15 C11 1.6207 -2.4133 8.1359 C.2 1 noname 0.0559 16 N3 1.2122 -1.2247 7.5826 N.2 1 noname -0.2414 17 C12 1.2125 -2.7827 9.4540 C.2 1 noname 0.0211 18 C13 0.4456 -0.3232 8.2561 C.2 1 noname 0.0406 19 C14 1.5536 -3.9127 10.0080 C.1 1 noname -0.0116 20 C15 0.4200 -1.8302 10.1418 C.2 1 noname 0.0305 21 N4 0.0800 -0.6561 9.5275 N.2 1 noname -0.2628 22 C16 1.8690 -4.9504 10.4940 C.1 1 noname -0.0264 23 C17 -0.0326 -2.1014 11.5032 C.3 1 noname 0.0410 24 C18 2.2095 -6.0665 11.0131 C.2 1 noname -0.0258 25 C19 2.8992 -7.0316 10.2242 C.2 1 noname 0.0130 26 C20 1.8943 -6.3351 12.3832 C.2 1 noname -0.0243 27 N5 3.2443 -8.2188 10.8310 N.2 1 noname -0.2633 28 C21 2.2652 -7.5760 12.9860 C.2 1 noname -0.0315 29 C22 2.9530 -8.5094 12.1575 C.2 1 noname 0.0173 30 N6 3.3261 -9.6907 12.6684 N.3 1 noname -0.1209 31 H1 2.5040 -4.3467 3.2756 H 1 noname 0.1310 32 H2 5.4038 -4.3854 4.5377 H 1 noname 0.0364 33 H3 5.4897 -2.7217 3.6496 H 1 noname 0.0364 34 H4 2.9541 -3.3163 0.7502 H 1 noname 0.0456 35 H5 3.0586 -5.2009 0.7056 H 1 noname 0.0456 36 H6 3.0692 -2.4501 4.1965 H 1 noname 0.0308 37 H7 0.8507 -5.3431 1.5464 H 1 noname 0.0579 38 H8 0.7463 -3.4586 1.5910 H 1 noname 0.0579 39 H9 1.9856 -4.2741 4.4142 H 1 noname 0.0283 40 H10 3.4599 -5.1744 5.1759 H 1 noname 0.0283 41 H11 5.3157 -2.1827 5.8700 H 1 noname 0.0283 42 H12 3.6947 -1.2181 5.7921 H 1 noname 0.0283 43 H13 1.0454 -4.0753 6.3732 H 1 noname 0.0435 44 H14 2.4311 -5.1330 7.0979 H 1 noname 0.0435 45 H15 4.4900 -3.5170 7.5768 H 1 noname 0.0435 46 H16 3.8773 -1.7862 8.0166 H 1 noname 0.0435 47 H17 -1.1156 -4.4649 0.8192 H 1 noname 0.0529 48 H18 -1.1558 -3.5758 -0.7223 H 1 noname 0.0529 49 H19 -1.0575 -5.3531 -0.7223 H 1 noname 0.0529 50 H20 0.1397 0.6183 7.8000 H 1 noname 0.1062 51 H21 -0.0850 -3.1786 11.6608 H 1 noname 0.0296 52 H22 0.6692 -1.6639 12.2133 H 1 noname 0.0296 53 H23 -1.0199 -1.6639 11.6517 H 1 noname 0.0296 54 H24 3.1573 -6.8652 9.1784 H 1 noname 0.0853 55 H25 1.3663 -5.5865 12.9739 H 1 noname 0.0637 56 H26 2.0345 -7.7999 14.0275 H 1 noname 0.0656 57 H27 2.6326 -10.3993 12.8609 H 1 noname 0.1257 58 H28 4.3008 -9.8724 12.8609 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 11 14 1 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 1 20 17 20 2 21 18 21 2 22 19 22 3 23 20 23 1 24 20 21 1 25 22 24 1 26 24 25 2 27 24 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 9 41 1 44 9 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 13 47 1 50 13 48 1 51 13 49 1 52 18 50 1 53 23 51 1 54 23 52 1 55 23 53 1 56 25 54 1 57 26 55 1 58 28 56 1 59 30 57 1 60 30 58 1 @SUBSTRUCTURE 1 noname 1