@MOLECULE 59762644 62 65 1 SMALL USER_CHARGES @ATOM 1 O1 0.2376 3.0049 1.1612 O.2 1 noname -0.2874 2 O2 -1.5210 0.7059 -3.4649 O.2 1 noname -0.2881 3 O3 0.4687 6.4381 0.0362 O.3 1 noname -0.2022 4 O4 0.9720 4.2617 0.3235 O.2 1 noname -0.2476 5 N1 -0.5824 0.6072 -1.2168 N.3 1 noname -0.0536 6 N2 -1.1298 3.3127 -0.8037 N.3 1 noname -0.0470 7 C1 1.0706 -0.5142 -0.0332 C.3 1 noname -0.0232 8 C2 0.2050 -0.6365 -1.3173 C.3 1 noname 0.0209 9 C3 -0.8152 0.9825 0.2219 C.3 1 noname 0.0915 10 C4 0.1127 0.0368 1.0207 C.3 1 noname -0.0242 11 C5 1.7561 -1.8592 0.3171 C.3 1 noname -0.0488 12 C6 1.1570 -0.8571 -2.5295 C.3 1 noname -0.0367 13 C7 2.6310 -2.3751 -0.8723 C.3 1 noname -0.0529 14 C8 2.1358 -2.0630 -2.3278 C.3 1 noname -0.0518 15 C9 -0.4931 2.5018 0.2807 C.2 1 noname 0.0579 16 C10 -1.3342 1.2307 -2.3458 C.2 1 noname 0.0551 17 C11 -1.8456 2.6237 -1.9184 C.3 1 noname 0.0890 18 C12 -1.0543 4.7203 -0.7731 C.3 1 noname 0.1041 19 C13 -1.8959 3.5451 -3.1388 C.3 1 noname -0.0405 20 C14 -2.2538 5.2788 -0.0048 C.3 1 noname -0.0234 21 C15 0.1809 5.1272 -0.1096 C.2 1 noname 0.1492 22 C16 -3.5483 4.8525 -0.7002 C.3 1 noname -0.0258 23 C17 -4.6928 5.3855 0.0330 C.2 1 noname -0.0549 24 C18 1.2374 6.8770 1.1465 C.3 1 noname 0.0536 25 C19 -5.9843 5.1280 -0.4120 C.2 1 noname -0.0572 26 C20 -4.4911 6.1503 1.1760 C.2 1 noname -0.0572 27 C21 0.4185 7.8707 1.9729 C.3 1 noname -0.0409 28 C22 -7.0740 5.6354 0.2860 C.2 1 noname -0.0605 29 C23 -5.5808 6.6577 1.8740 C.2 1 noname -0.0605 30 C24 -6.8722 6.4002 1.4290 C.2 1 noname -0.0616 31 H1 1.8422 0.2519 -0.1755 H 1 noname 0.0319 32 H2 -0.4642 -1.5025 -1.2536 H 1 noname 0.0475 33 H3 -1.8313 0.8266 0.6034 H 1 noname 0.0569 34 H4 -0.4750 -0.7798 1.4401 H 1 noname 0.0291 35 H5 0.6250 0.5367 1.8428 H 1 noname 0.0291 36 H6 0.9961 -2.6024 0.5582 H 1 noname 0.0270 37 H7 2.3753 -1.7534 1.2079 H 1 noname 0.0270 38 H8 0.5660 -1.0158 -3.4315 H 1 noname 0.0283 39 H9 1.7765 0.0367 -2.6042 H 1 noname 0.0283 40 H10 2.7929 -3.4477 -0.7657 H 1 noname 0.0267 41 H11 3.5747 -1.8378 -0.7777 H 1 noname 0.0267 42 H12 1.6997 -2.9618 -2.7637 H 1 noname 0.0267 43 H13 3.0125 -1.8938 -2.9530 H 1 noname 0.0267 44 H14 -2.8956 2.5297 -1.6411 H 1 noname 0.0566 45 H15 -1.0637 5.1069 -1.7922 H 1 noname 0.0581 46 H16 -2.4184 3.0421 -3.9525 H 1 noname 0.0251 47 H17 -2.4244 4.4625 -2.8799 H 1 noname 0.0251 48 H18 -0.8807 3.7870 -3.4535 H 1 noname 0.0251 49 H19 -2.2445 4.8923 1.0143 H 1 noname 0.0291 50 H20 -2.1954 6.3670 0.0188 H 1 noname 0.0291 51 H21 -3.6066 3.7643 -0.7238 H 1 noname 0.0316 52 H22 -3.5576 5.2391 -1.7193 H 1 noname 0.0316 53 H23 1.5024 6.0204 1.7664 H 1 noname 0.0570 54 H24 2.1459 7.3625 0.7902 H 1 noname 0.0570 55 H25 -6.1323 4.5668 -1.2508 H 1 noname 0.0625 56 H26 -3.5434 6.3392 1.5025 H 1 noname 0.0625 57 H27 1.0086 8.2076 2.8252 H 1 noname 0.0254 58 H28 -0.4900 7.3851 2.3292 H 1 noname 0.0254 59 H29 0.1536 8.7272 1.3531 H 1 noname 0.0254 60 H30 -8.0216 5.4465 -0.0406 H 1 noname 0.0622 61 H31 -5.4328 7.2189 2.7127 H 1 noname 0.0622 62 H32 -7.6719 6.7726 1.9412 H 1 noname 0.0622 @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 31 1 16 8 12 1 17 8 32 1 18 9 10 1 19 9 15 1 20 9 33 1 21 10 34 1 22 10 35 1 23 11 13 1 24 11 36 1 25 11 37 1 26 12 14 1 27 12 38 1 28 12 39 1 29 13 14 1 30 13 40 1 31 13 41 1 32 14 42 1 33 14 43 1 34 16 17 1 35 17 19 1 36 17 44 1 37 18 20 1 38 18 21 1 39 18 45 1 40 19 46 1 41 19 47 1 42 19 48 1 43 20 22 1 44 20 49 1 45 20 50 1 46 22 23 1 47 22 51 1 48 22 52 1 49 23 25 2 50 23 26 1 51 24 27 1 52 24 53 1 53 24 54 1 54 25 28 1 55 25 55 1 56 26 29 2 57 26 56 1 58 27 57 1 59 27 58 1 60 27 59 1 61 28 30 2 62 28 60 1 63 29 30 1 64 29 61 1 65 30 62 1 @SUBSTRUCTURE 1 noname 1