@MOLECULE 111701 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 5.2610 -4.7041 1.9205 O.2 1 noname -0.2957 2 C1 4.4428 -4.2265 2.7360 C.2 1 noname 0.0402 3 N1 3.1285 -4.2934 2.4836 N.3 1 noname -0.0746 4 C2 4.9192 -3.5958 3.9636 C.3 1 noname 0.0243 5 C3 2.6652 -4.2875 1.1519 C.3 1 noname -0.0061 6 C4 2.2088 -4.3696 3.5497 C.3 1 noname -0.0061 7 C5 3.7237 -3.0988 4.7788 C.3 1 noname -0.0307 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 C8 2.1071 -4.2501 6.5468 C.3 1 noname 0.0048 11 C9 3.8661 -2.6515 7.3538 C.3 1 noname 0.0048 12 N2 2.5088 -3.1425 7.3952 N.3 1 noname -0.0900 13 C10 1.6207 -2.4133 8.1359 C.2 1 noname 0.0559 14 N3 1.2122 -1.2247 7.5826 N.2 1 noname -0.2414 15 C11 1.2125 -2.7827 9.4540 C.2 1 noname 0.0211 16 C12 0.4456 -0.3232 8.2561 C.2 1 noname 0.0406 17 C13 1.5536 -3.9127 10.0080 C.1 1 noname -0.0116 18 C14 0.4200 -1.8302 10.1418 C.2 1 noname 0.0305 19 N4 0.0800 -0.6561 9.5275 N.2 1 noname -0.2628 20 C15 1.8690 -4.9504 10.4940 C.1 1 noname -0.0264 21 C16 -0.0326 -2.1014 11.5032 C.3 1 noname 0.0410 22 C17 2.2095 -6.0665 11.0131 C.2 1 noname -0.0258 23 C18 2.8992 -7.0316 10.2242 C.2 1 noname 0.0130 24 C19 1.8943 -6.3351 12.3832 C.2 1 noname -0.0243 25 N5 3.2443 -8.2188 10.8310 N.2 1 noname -0.2633 26 C20 2.2652 -7.5760 12.9860 C.2 1 noname -0.0315 27 C21 2.9530 -8.5094 12.1575 C.2 1 noname 0.0173 28 N6 3.3261 -9.6907 12.6684 N.3 1 noname -0.1209 29 H1 5.4038 -4.3854 4.5377 H 1 noname 0.0364 30 H2 5.4897 -2.7217 3.6496 H 1 noname 0.0364 31 H3 2.5444 -5.3137 0.8047 H 1 noname 0.0399 32 H4 1.7059 -3.7722 1.1032 H 1 noname 0.0399 33 H5 3.3871 -3.7722 0.5183 H 1 noname 0.0399 34 H6 2.0081 -5.4154 3.7823 H 1 noname 0.0399 35 H7 2.6276 -3.8761 4.4267 H 1 noname 0.0399 36 H8 1.2798 -3.8761 3.2641 H 1 noname 0.0399 37 H9 3.0692 -2.4501 4.1965 H 1 noname 0.0308 38 H10 1.9856 -4.2741 4.4142 H 1 noname 0.0283 39 H11 3.4599 -5.1744 5.1759 H 1 noname 0.0283 40 H12 5.3157 -2.1827 5.8700 H 1 noname 0.0283 41 H13 3.6947 -1.2181 5.7921 H 1 noname 0.0283 42 H14 1.0454 -4.0753 6.3732 H 1 noname 0.0435 43 H15 2.4311 -5.1330 7.0979 H 1 noname 0.0435 44 H16 4.4900 -3.5170 7.5768 H 1 noname 0.0435 45 H17 3.8773 -1.7862 8.0166 H 1 noname 0.0435 46 H18 0.1397 0.6183 7.8000 H 1 noname 0.1062 47 H19 -0.0850 -3.1786 11.6608 H 1 noname 0.0296 48 H20 0.6692 -1.6639 12.2133 H 1 noname 0.0296 49 H21 -1.0199 -1.6639 11.6517 H 1 noname 0.0296 50 H22 3.1573 -6.8652 9.1784 H 1 noname 0.0853 51 H23 1.3663 -5.5865 12.9739 H 1 noname 0.0637 52 H24 2.0345 -7.7999 14.0275 H 1 noname 0.0656 53 H25 2.6326 -10.3993 12.8609 H 1 noname 0.1257 54 H26 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 3 6 1 6 4 7 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 2 19 16 19 2 20 17 20 3 21 18 21 1 22 18 19 1 23 20 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 10 43 1 46 11 44 1 47 11 45 1 48 16 46 1 49 21 47 1 50 21 48 1 51 21 49 1 52 23 50 1 53 24 51 1 54 26 52 1 55 28 53 1 56 28 54 1 @SUBSTRUCTURE 1 noname 1