@MOLECULE 72941688 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 2.4737 -0.6094 -2.8617 O.2 1 noname -0.2883 2 O2 1.3087 0.4140 -5.3203 O.3 1 noname -0.2138 3 O3 2.4169 0.3726 -7.2201 O.2 1 noname -0.2493 4 O4 -1.8950 -4.4707 -2.6354 O.3 1 noname -0.2024 5 O5 -1.7063 -4.4736 -0.3748 O.2 1 noname -0.2478 6 N1 3.3305 -1.7396 -4.6417 N.3 1 noname -0.0531 7 N2 0.9087 -3.1266 -2.2935 N.3 1 noname -0.2949 8 C1 5.0174 -2.3074 -6.1450 C.3 1 noname -0.0232 9 C2 3.6749 -2.8252 -5.5591 C.3 1 noname 0.0209 10 C3 4.8219 -0.7878 -6.2647 C.3 1 noname -0.0231 11 C4 3.6353 -0.4719 -5.3173 C.3 1 noname 0.1034 12 C5 5.3426 -3.0397 -7.4801 C.3 1 noname -0.0488 13 C6 3.8541 -4.3523 -5.2186 C.3 1 noname -0.0367 14 C7 5.4704 -4.5619 -7.3409 C.3 1 noname -0.0529 15 C8 4.6148 -5.2364 -6.2262 C.3 1 noname -0.0518 16 C9 2.7633 -1.7523 -3.3359 C.2 1 noname 0.0551 17 C10 2.4372 0.1097 -5.9957 C.2 1 noname 0.1441 18 C11 2.4098 -2.8306 -2.3369 C.3 1 noname 0.0794 19 C12 3.4337 -3.9924 -2.2701 C.3 1 noname -0.0412 20 C13 0.3679 -4.3713 -1.6241 C.3 1 noname 0.0945 21 C14 1.0529 -4.6758 -0.2561 C.3 1 noname -0.0284 22 C15 -1.1330 -4.4016 -1.4977 C.2 1 noname 0.1489 23 C16 1.1191 -6.1500 0.1601 C.3 1 noname -0.0541 24 C17 1.8312 -6.1871 1.5050 C.3 1 noname -0.0653 25 C18 -3.2801 -4.8802 -2.6663 C.3 1 noname 0.0536 26 C19 -3.9045 -4.6219 -4.0410 C.3 1 noname -0.0409 27 H1 5.8148 -2.4915 -5.4115 H 1 noname 0.0319 28 H2 2.8926 -2.7936 -6.3264 H 1 noname 0.0475 29 H3 4.6269 -0.5171 -7.2972 H 1 noname 0.0291 30 H4 5.7299 -0.2724 -5.9622 H 1 noname 0.0291 31 H5 3.9961 0.2884 -4.6130 H 1 noname 0.0580 32 H6 4.5513 -2.8495 -8.2104 H 1 noname 0.0270 33 H7 6.2846 -2.6671 -7.8968 H 1 noname 0.0270 34 H8 2.8788 -4.8501 -5.0885 H 1 noname 0.0283 35 H9 4.4403 -4.3836 -4.3002 H 1 noname 0.0283 36 H10 5.2552 -5.0337 -8.2997 H 1 noname 0.0267 37 H11 6.5065 -4.7361 -7.0505 H 1 noname 0.0267 38 H12 3.9244 -5.9482 -6.6788 H 1 noname 0.0267 39 H13 5.2767 -5.8875 -5.6552 H 1 noname 0.0267 40 H14 2.5395 -2.3479 -1.3688 H 1 noname 0.0559 41 H15 0.4099 -2.3067 -1.9421 H 1 noname 0.1237 42 H16 4.4451 -3.5883 -2.3138 H 1 noname 0.0251 43 H17 3.2747 -4.6657 -3.1124 H 1 noname 0.0251 44 H18 3.3013 -4.5402 -1.3371 H 1 noname 0.0251 45 H19 0.5532 0.8020 -5.8147 H 1 noname 0.2213 46 H20 0.6096 -5.1616 -2.3544 H 1 noname 0.0574 47 H21 0.5672 -4.0977 0.5301 H 1 noname 0.0288 48 H22 2.0895 -4.3424 -0.3071 H 1 noname 0.0288 49 H23 0.1081 -6.5413 0.2734 H 1 noname 0.0264 50 H24 1.6424 -6.7355 -0.5958 H 1 noname 0.0264 51 H25 1.9054 -7.2189 1.8486 H 1 noname 0.0230 52 H26 1.2670 -5.6020 2.2312 H 1 noname 0.0230 53 H27 2.8313 -5.7670 1.3983 H 1 noname 0.0230 54 H28 -3.8376 -4.3338 -1.9056 H 1 noname 0.0570 55 H29 -3.3418 -5.9379 -2.4104 H 1 noname 0.0570 56 H30 -4.9468 -4.9405 -4.0322 H 1 noname 0.0254 57 H31 -3.8518 -3.5575 -4.2698 H 1 noname 0.0254 58 H32 -3.3591 -5.1840 -4.7991 H 1 noname 0.0254 @BOND 1 1 16 2 2 2 17 1 3 2 45 1 4 3 17 2 5 4 22 1 6 4 25 1 7 5 22 2 8 6 9 1 9 6 11 1 10 6 16 1 11 18 7 1 12 20 7 1 13 7 41 1 14 8 9 1 15 8 10 1 16 8 12 1 17 8 27 1 18 9 13 1 19 9 28 1 20 10 11 1 21 10 29 1 22 10 30 1 23 11 17 1 24 11 31 1 25 12 14 1 26 12 32 1 27 12 33 1 28 13 15 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 36 1 33 14 37 1 34 15 38 1 35 15 39 1 36 16 18 1 37 18 19 1 38 18 40 1 39 19 42 1 40 19 43 1 41 19 44 1 42 20 21 1 43 20 22 1 44 20 46 1 45 21 23 1 46 21 47 1 47 21 48 1 48 23 24 1 49 23 49 1 50 23 50 1 51 24 51 1 52 24 52 1 53 24 53 1 54 25 26 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @SUBSTRUCTURE 1 noname 1