@MOLECULE 57703964 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.4865 2.1728 2.7570 O.2 1 noname -0.2874 2 O2 -0.6915 2.3707 -2.5219 O.2 1 noname -0.2881 3 O3 1.0608 4.8340 2.0302 O.3 1 noname -0.2022 4 O4 -0.2544 4.6799 3.8520 O.2 1 noname -0.2476 5 N1 0.2661 1.1556 -0.6504 N.3 1 noname -0.0536 6 N2 -1.0063 3.0468 1.0819 N.3 1 noname -0.0470 7 C1 2.2303 -0.0888 -0.1698 C.3 1 noname -0.0232 8 C2 1.7083 1.1147 -1.0238 C.3 1 noname 0.0209 9 C3 0.1156 0.7474 0.7825 C.3 1 noname 0.0915 10 C4 1.3665 -0.1071 1.1141 C.3 1 noname -0.0242 11 C5 3.7063 -0.0988 0.2994 C.3 1 noname -0.0488 12 C6 2.5502 2.4341 -0.8458 C.3 1 noname -0.0367 13 C7 4.6128 0.7768 -0.6210 C.3 1 noname -0.0529 14 C8 4.0905 2.2337 -0.7814 C.3 1 noname -0.0518 15 C9 -0.0839 2.0201 1.6553 C.2 1 noname 0.0579 16 C10 -0.6726 2.1249 -1.2965 C.2 1 noname 0.0551 17 C11 -1.6272 2.7935 -0.2540 C.3 1 noname 0.0890 18 C12 -1.2860 4.2342 1.7890 C.3 1 noname 0.1038 19 C13 -2.1647 4.1076 -0.8241 C.3 1 noname -0.0405 20 C14 -2.5056 4.0177 2.6871 C.3 1 noname -0.0277 21 C15 -0.1341 4.5940 2.6108 C.2 1 noname 0.1492 22 C16 -3.7126 3.6406 1.8259 C.3 1 noname -0.0541 23 C17 -4.9322 3.4240 2.7240 C.3 1 noname -0.0653 24 C18 1.9688 5.7487 2.6262 C.3 1 noname 0.0536 25 C19 3.2367 5.8368 1.7743 C.3 1 noname -0.0409 26 H1 2.0321 -1.0067 -0.7206 H 1 noname 0.0319 27 H2 1.7773 0.8688 -2.0915 H 1 noname 0.0475 28 H3 -0.7636 0.0971 0.9168 H 1 noname 0.0569 29 H4 1.0603 -1.1304 1.3315 H 1 noname 0.0291 30 H5 1.8772 0.3351 1.9695 H 1 noname 0.0291 31 H6 3.7644 0.2700 1.3235 H 1 noname 0.0270 32 H7 4.0831 -1.1206 0.3441 H 1 noname 0.0270 33 H8 2.2147 2.9615 0.0471 H 1 noname 0.0283 34 H9 2.3128 3.1218 -1.6575 H 1 noname 0.0283 35 H10 4.6931 0.3095 -1.6025 H 1 noname 0.0267 36 H11 5.6329 0.7881 -0.2372 H 1 noname 0.0267 37 H12 4.5052 2.8576 0.0104 H 1 noname 0.0267 38 H13 4.5181 2.5874 -1.7195 H 1 noname 0.0267 39 H14 -2.4312 2.0782 -0.0809 H 1 noname 0.0566 40 H15 -1.4933 5.0377 1.0822 H 1 noname 0.0580 41 H16 -2.6175 3.9229 -1.7982 H 1 noname 0.0251 42 H17 -2.9140 4.5178 -0.1471 H 1 noname 0.0251 43 H18 -1.3456 4.8184 -0.9331 H 1 noname 0.0251 44 H19 -2.7218 4.9356 3.2337 H 1 noname 0.0288 45 H20 -2.2983 3.2141 3.3938 H 1 noname 0.0288 46 H21 -3.9199 4.4441 1.1191 H 1 noname 0.0264 47 H22 -3.4964 2.7227 1.2792 H 1 noname 0.0264 48 H23 -5.7921 3.1554 2.1104 H 1 noname 0.0230 49 H24 -5.1484 4.3419 3.2706 H 1 noname 0.0230 50 H25 -4.7249 2.6205 3.4307 H 1 noname 0.0230 51 H26 1.5044 6.7327 2.6893 H 1 noname 0.0570 52 H27 2.2271 5.4039 3.6274 H 1 noname 0.0570 53 H28 3.9337 6.5389 2.2318 H 1 noname 0.0254 54 H29 2.9784 6.1816 0.7730 H 1 noname 0.0254 55 H30 3.7011 4.8528 1.7111 H 1 noname 0.0254 @BOND 1 1 15 2 2 2 16 2 3 3 21 1 4 3 24 1 5 4 21 2 6 5 8 1 7 5 9 1 8 5 16 1 9 6 15 1 10 6 17 1 11 6 18 1 12 7 8 1 13 7 10 1 14 7 11 1 15 7 26 1 16 8 12 1 17 8 27 1 18 9 10 1 19 9 15 1 20 9 28 1 21 10 29 1 22 10 30 1 23 11 13 1 24 11 31 1 25 11 32 1 26 12 14 1 27 12 33 1 28 12 34 1 29 13 14 1 30 13 35 1 31 13 36 1 32 14 37 1 33 14 38 1 34 16 17 1 35 17 19 1 36 17 39 1 37 18 20 1 38 18 21 1 39 18 40 1 40 19 41 1 41 19 42 1 42 19 43 1 43 20 22 1 44 20 44 1 45 20 45 1 46 22 23 1 47 22 46 1 48 22 47 1 49 23 48 1 50 23 49 1 51 23 50 1 52 24 25 1 53 24 51 1 54 24 52 1 55 25 53 1 56 25 54 1 57 25 55 1 @SUBSTRUCTURE 1 noname 1