@MOLECULE 35579 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 11.7726 -6.8246 0.6346 O.2 1 noname -0.2749 2 C1 10.6445 -6.3137 0.8047 C.2 1 noname 0.0375 3 N1 10.5296 -5.1403 1.4417 N.3 1 noname -0.1344 4 N2 9.5502 -6.9393 0.3502 N.3 1 noname -0.0607 5 C2 9.3203 -4.5926 1.6241 C.2 1 noname -0.0033 6 C3 9.6307 -7.7584 -0.7946 C.3 1 noname -0.0076 7 C4 8.1888 -5.4620 1.7533 C.2 1 noname -0.0222 8 C5 9.2184 -3.1651 1.6810 C.2 1 noname -0.0222 9 C6 6.9021 -4.8743 1.9433 C.2 1 noname -0.0118 10 C7 7.9314 -2.5974 1.8703 C.2 1 noname -0.0118 11 C8 6.7575 -3.4408 1.9988 C.2 1 noname -0.0184 12 C9 5.4745 -2.8506 2.1871 C.2 1 noname 0.0746 13 N3 5.3747 -1.4877 2.1967 N.2 1 noname -0.2583 14 N4 4.3234 -3.5590 2.3918 N.2 1 noname -0.2427 15 C10 4.2362 -0.7979 2.4289 C.2 1 noname 0.0576 16 C11 3.1483 -2.9182 2.6175 C.2 1 noname 0.1132 17 N5 4.3409 0.5416 2.5240 N.3 1 noname -0.0868 18 C12 3.0679 -1.5388 2.6535 C.2 1 noname -0.0167 19 N6 1.9123 -3.3555 2.8677 N.3 1 noname 0.0477 20 C13 4.0851 1.3584 1.3578 C.3 1 noname 0.0281 21 C14 4.9098 1.0329 3.7543 C.3 1 noname 0.0281 22 C15 1.7714 -1.1696 2.9669 C.2 1 noname 0.0335 23 N7 1.1286 -2.3517 3.0928 N.2 1 noname -0.2883 24 C16 1.5527 -4.7340 2.7811 C.3 1 noname -0.0043 25 C17 5.1226 2.5217 1.2609 C.3 1 noname 0.0599 26 C18 6.2880 1.6413 3.3599 C.3 1 noname 0.0599 27 C19 1.9676 -5.5344 4.0788 C.3 1 noname -0.0198 28 C20 0.0796 -4.9154 2.2587 C.3 1 noname -0.0198 29 O2 6.3335 2.3280 2.0616 O.3 1 noname -0.3786 30 C21 0.8786 -6.5029 4.6566 C.3 1 noname -0.0030 31 C22 -0.9329 -5.0573 3.4323 C.3 1 noname -0.0030 32 N8 -0.5461 -6.0632 4.4765 N.3 1 noname -0.3165 33 H1 11.3545 -4.6688 1.7843 H 1 noname 0.1384 34 H2 8.6880 -6.7973 0.8568 H 1 noname 0.1320 35 H3 9.6096 -8.8060 -0.4941 H 1 noname 0.0397 36 H4 8.7846 -7.5513 -1.4498 H 1 noname 0.0397 37 H5 10.5602 -7.5513 -1.3249 H 1 noname 0.0397 38 H6 8.3041 -6.5450 1.7082 H 1 noname 0.0639 39 H7 10.0970 -2.5275 1.5827 H 1 noname 0.0639 40 H8 6.0300 -5.5202 2.0460 H 1 noname 0.0630 41 H9 7.8445 -1.5119 1.9170 H 1 noname 0.0630 42 H10 4.2442 0.6968 0.5063 H 1 noname 0.0459 43 H11 3.1032 1.7996 1.5291 H 1 noname 0.0459 44 H12 4.2563 1.8353 4.0967 H 1 noname 0.0459 45 H13 5.0783 0.1605 4.3856 H 1 noname 0.0459 46 H14 1.3507 -0.1713 3.0876 H 1 noname 0.0865 47 H15 2.1989 -5.1009 1.9836 H 1 noname 0.0528 48 H16 5.4792 2.5432 0.2311 H 1 noname 0.0580 49 H17 4.6504 3.4041 1.6927 H 1 noname 0.0580 50 H18 6.5010 2.4258 4.0861 H 1 noname 0.0580 51 H19 6.9762 0.8038 3.2449 H 1 noname 0.0580 52 H20 2.7926 -6.1786 3.7745 H 1 noname 0.0299 53 H21 2.1209 -4.7808 4.8513 H 1 noname 0.0299 54 H22 -0.1822 -3.9913 1.7434 H 1 noname 0.0299 55 H23 0.0559 -5.8640 1.7224 H 1 noname 0.0299 56 H24 0.9551 -7.4261 4.0823 H 1 noname 0.0428 57 H25 1.0259 -6.5190 5.7365 H 1 noname 0.0428 58 H26 -0.9359 -4.0995 3.9527 H 1 noname 0.0428 59 H27 -1.8545 -5.4443 2.9975 H 1 noname 0.0428 60 H28 -1.2620 -6.4537 5.0725 H 1 noname 0.1222 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 1 35 30 32 1 36 31 32 1 37 3 33 1 38 4 34 1 39 6 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 8 39 1 44 9 40 1 45 10 41 1 46 20 42 1 47 20 43 1 48 21 44 1 49 21 45 1 50 22 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1