@MOLECULE 127399 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 14.0169 3.8002 -5.2610 O.2 1 noname -0.2509 2 C1 14.5954 4.9043 -5.1668 C.2 1 noname 0.1315 3 N1 14.4427 5.7632 -4.1240 N.3 1 noname -0.0966 4 N2 15.4499 5.3951 -6.0857 N.3 1 noname -0.1028 5 C2 15.2293 6.8238 -4.3971 C.2 1 noname 0.0662 6 C3 13.6266 5.5999 -2.9373 C.3 1 noname 0.0260 7 C4 15.8270 6.5940 -5.6382 C.2 1 noname 0.0538 8 C5 15.8624 4.7682 -7.2794 C.3 1 noname 0.0008 9 C6 15.5167 8.0038 -3.6860 C.2 1 noname 0.0551 10 C7 12.2752 6.4035 -3.0103 C.3 1 noname -0.0237 11 C8 13.5897 4.1538 -2.3282 C.3 1 noname -0.0237 12 C9 16.6663 7.5455 -6.2484 C.2 1 noname 0.0381 13 N3 15.0897 8.2703 -2.4291 N.2 1 noname -0.2133 14 C10 16.3552 8.9635 -4.3306 C.2 1 noname 0.0304 15 C11 11.0498 5.6548 -2.4135 C.3 1 noname 0.0002 16 C12 12.3126 3.4136 -2.8049 C.3 1 noname 0.0002 17 N4 16.8749 8.6986 -5.5637 N.2 1 noname -0.2293 18 C13 15.4375 9.4296 -1.7653 C.2 1 noname 0.0274 19 C14 16.7055 10.1781 -3.7272 C.2 1 noname 0.0059 20 N5 11.0301 4.1720 -2.6358 N.3 1 noname -0.2947 21 C15 14.9993 9.6152 -0.4211 C.2 1 noname 0.0192 22 C16 16.2384 10.4208 -2.4280 C.2 1 noname 0.0014 23 C17 10.2201 3.5345 -1.5991 C.3 1 noname 0.0726 24 C18 13.7722 9.0660 0.0434 C.2 1 noname 0.0454 25 C19 15.7381 10.3542 0.5596 C.2 1 noname 0.0454 26 C20 8.8568 4.0536 -1.6588 C.2 1 noname 0.0473 27 N6 13.3498 9.2602 1.3333 N.2 1 noname -0.1854 28 N7 15.2808 10.5364 1.8365 N.2 1 noname -0.1854 29 O2 7.9008 3.2765 -1.8702 O.2 1 noname -0.2908 30 N8 8.6304 5.3631 -1.4869 N.3 1 noname -0.0700 31 C21 14.0882 9.9933 2.2289 C.2 1 noname 0.1257 32 C22 7.3138 5.8645 -1.5445 C.3 1 noname -0.0060 33 C23 9.7088 6.2397 -1.2484 C.3 1 noname -0.0060 34 O3 13.6401 10.1770 3.4891 O.3 1 noname -0.2089 35 C24 12.8484 11.3546 3.5430 C.3 1 noname 0.0456 36 H1 14.2565 6.1273 -2.2210 H 1 noname 0.0477 37 H2 15.8194 3.6862 -7.1551 H 1 noname 0.0404 38 H3 15.2021 5.0669 -8.0936 H 1 noname 0.0404 39 H4 16.8845 5.0669 -7.5123 H 1 noname 0.0404 40 H5 12.4147 7.2819 -2.3802 H 1 noname 0.0296 41 H6 12.0548 6.5231 -4.0711 H 1 noname 0.0296 42 H7 14.4367 3.6114 -2.7483 H 1 noname 0.0296 43 H8 13.4966 4.2672 -1.2481 H 1 noname 0.0296 44 H9 17.1391 7.3944 -7.2188 H 1 noname 0.0857 45 H10 11.1184 5.7726 -1.3320 H 1 noname 0.0431 46 H11 10.1758 6.0273 -2.9479 H 1 noname 0.0431 47 H12 12.4206 3.2847 -3.8818 H 1 noname 0.0431 48 H13 12.2083 2.5416 -2.1593 H 1 noname 0.0431 49 H14 17.3208 10.9097 -4.2510 H 1 noname 0.0646 50 H15 16.4932 11.3627 -1.9421 H 1 noname 0.0646 51 H16 10.1642 2.4752 -1.8498 H 1 noname 0.0527 52 H17 10.6334 3.8464 -0.6399 H 1 noname 0.0527 53 H18 13.1327 8.4753 -0.6124 H 1 noname 0.0848 54 H19 16.7022 10.8030 0.3209 H 1 noname 0.0848 55 H20 6.9353 6.0086 -0.5326 H 1 noname 0.0399 56 H21 7.3109 6.8179 -2.0728 H 1 noname 0.0399 57 H22 6.6774 5.1545 -2.0728 H 1 noname 0.0399 58 H23 9.8518 6.3559 -0.1741 H 1 noname 0.0399 59 H24 10.6154 5.8297 -1.6934 H 1 noname 0.0399 60 H25 9.4927 7.2110 -1.6934 H 1 noname 0.0399 61 H26 12.6676 11.6235 4.5837 H 1 noname 0.0536 62 H27 13.3735 12.1686 3.0433 H 1 noname 0.0536 63 H28 11.8964 11.1755 3.0433 H 1 noname 0.0536 @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 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 1 30 24 27 1 31 25 28 2 32 26 29 2 33 26 30 1 34 27 31 2 35 28 31 1 36 30 32 1 37 30 33 1 38 31 34 1 39 34 35 1 40 6 36 1 41 8 37 1 42 8 38 1 43 8 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 16 48 1 53 19 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 25 54 1 59 32 55 1 60 32 56 1 61 32 57 1 62 33 58 1 63 33 59 1 64 33 60 1 65 35 61 1 66 35 62 1 67 35 63 1 @SUBSTRUCTURE 1 noname 1