@MOLECULE 151015 53 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0397 -3.0807 -2.4904 O.3 1 noname -0.3786 2 C1 -1.3708 -2.8734 -1.9172 C.3 1 noname 0.0600 3 C2 0.9695 -3.9041 -1.8215 C.3 1 noname 0.0600 4 C3 -1.4526 -2.9393 -0.3577 C.3 1 noname 0.0296 5 C4 0.5744 -4.4450 -0.4166 C.3 1 noname 0.0296 6 N1 -0.2317 -3.4280 0.2389 N.3 1 noname -0.0568 7 C5 0.2395 -2.8196 1.3656 C.2 1 noname 0.0822 8 N2 1.5153 -2.3881 1.2848 N.2 1 noname -0.2687 9 N3 -0.4405 -2.5896 2.5329 N.2 1 noname -0.2608 10 C6 2.1712 -1.7776 2.2929 C.2 1 noname 0.0704 11 C7 0.1808 -1.9465 3.5645 C.2 1 noname 0.1110 12 N4 3.4554 -1.5656 2.0540 N.3 1 noname -0.0794 13 C8 1.4933 -1.5237 3.4807 C.2 1 noname -0.0245 14 N5 -0.2592 -1.5884 4.7657 N.3 1 noname 0.0216 15 C9 3.8507 -0.2982 1.4693 C.3 1 noname 0.0282 16 C10 4.2421 -2.7775 2.1280 C.3 1 noname 0.0282 17 N6 1.8711 -0.9260 4.6074 N.2 1 noname -0.2219 18 C11 0.7704 -0.9666 5.3845 C.2 1 noname -0.0270 19 C12 5.1182 -0.5007 0.5821 C.3 1 noname 0.0599 20 C13 4.6863 -3.0167 0.6559 C.3 1 noname 0.0599 21 C14 0.7141 -0.4220 6.6761 C.2 1 noname -0.0119 22 O2 5.2389 -1.8365 -0.0150 O.3 1 noname -0.3786 23 C15 1.8802 0.2167 7.2229 C.2 1 noname -0.0144 24 C16 -0.5212 -0.5201 7.4210 C.2 1 noname -0.0238 25 C17 1.7564 0.7423 8.5265 C.2 1 noname -0.0804 26 C18 -0.6219 0.0190 8.7374 C.2 1 noname -0.0310 27 N7 2.6506 1.3810 9.2890 N.3 1 noname -0.0766 28 C19 0.5440 0.6415 9.2489 C.2 1 noname -0.0301 29 C20 2.0760 1.6959 10.4637 C.2 1 noname -0.1115 30 C21 0.7530 1.2513 10.4841 C.2 1 noname -0.0376 31 H1 -1.6271 -1.8530 -2.2021 H 1 noname 0.0580 32 H2 -1.9576 -3.7093 -2.2979 H 1 noname 0.0580 33 H3 1.0794 -4.7726 -2.4709 H 1 noname 0.0580 34 H4 1.8100 -3.2268 -1.6704 H 1 noname 0.0580 35 H5 -1.5495 -1.9179 0.0102 H 1 noname 0.0459 36 H6 -2.2038 -3.6854 -0.0988 H 1 noname 0.0459 37 H7 -0.0807 -5.3054 -0.5536 H 1 noname 0.0459 38 H8 1.4815 -4.5402 0.1802 H 1 noname 0.0459 39 H9 -1.1854 -1.7545 5.1327 H 1 noname 0.1559 40 H10 3.0263 -0.0095 0.8173 H 1 noname 0.0459 41 H11 4.1274 0.3362 2.3114 H 1 noname 0.0459 42 H12 5.1198 -2.5489 2.7325 H 1 noname 0.0459 43 H13 3.5651 -3.5765 2.4303 H 1 noname 0.0459 44 H14 5.0175 0.1708 -0.2705 H 1 noname 0.0580 45 H15 5.9820 -0.4182 1.2418 H 1 noname 0.0580 46 H16 5.5143 -3.7249 0.6876 H 1 noname 0.0580 47 H17 3.7861 -3.2557 0.0898 H 1 noname 0.0580 48 H18 2.8176 0.2989 6.6729 H 1 noname 0.0650 49 H19 -1.3913 -1.0089 6.9827 H 1 noname 0.0630 50 H20 -1.5405 -0.0415 9.3210 H 1 noname 0.0629 51 H21 3.6018 1.5907 9.0219 H 1 noname 0.1522 52 H22 2.5951 2.2227 11.2644 H 1 noname 0.0789 53 H23 0.0331 1.3581 11.2955 H 1 noname 0.0642 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 18 2 23 18 21 1 24 19 22 1 25 20 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 1 31 25 28 2 32 26 28 1 33 27 29 1 34 28 30 1 35 29 30 2 36 2 31 1 37 2 32 1 38 3 33 1 39 3 34 1 40 4 35 1 41 4 36 1 42 5 37 1 43 5 38 1 44 14 39 1 45 15 40 1 46 15 41 1 47 16 42 1 48 16 43 1 49 19 44 1 50 19 45 1 51 20 46 1 52 20 47 1 53 23 48 1 54 24 49 1 55 26 50 1 56 27 51 1 57 29 52 1 58 30 53 1 @SUBSTRUCTURE 1 noname 1