@MOLECULE 91810613 65 66 1 SMALL USER_CHARGES @ATOM 1 O1 -4.1405 -5.1040 1.8145 O.3 1 noname -0.2673 2 O2 -3.5717 -7.0354 -0.0440 O.3 1 noname -0.2760 3 O3 9.9526 -6.5940 0.6312 O.3 1 noname -0.2673 4 O4 10.3168 -4.8375 2.7024 O.3 1 noname -0.2684 5 N1 3.2312 -3.9328 -0.1681 N.3 1 noname -0.3163 6 N2 -2.8393 -0.2463 0.4790 N.1 1 noname -0.1920 7 C1 -1.2850 -1.9552 -0.5029 C.3 1 noname 0.0846 8 C2 -1.0435 -1.6361 -1.9796 C.3 1 noname -0.0242 9 C3 0.0467 -1.9255 0.2497 C.3 1 noname -0.0288 10 C4 0.9941 -2.9671 -0.3488 C.3 1 noname -0.0388 11 C5 -1.8823 -3.2820 -0.3830 C.2 1 noname -0.0492 12 C6 -2.3753 -1.6658 -2.7322 C.3 1 noname -0.0609 13 C7 -0.4177 -0.2456 -2.1052 C.3 1 noname -0.0609 14 C8 2.3259 -2.9374 0.4039 C.3 1 noname -0.0047 15 C9 -2.1284 -1.0279 0.0299 C.1 1 noname 0.0689 16 C10 -2.7394 -3.5655 0.6739 C.2 1 noname -0.0130 17 C11 -1.5938 -4.2618 -1.3258 C.2 1 noname -0.0540 18 C12 -3.3080 -4.8287 0.7880 C.2 1 noname 0.0261 19 C13 4.5037 -3.9044 0.5511 C.3 1 noname -0.0008 20 C14 -2.1624 -5.5250 -1.2117 C.2 1 noname -0.0213 21 C15 -3.0195 -5.8085 -0.1548 C.2 1 noname 0.0240 22 C16 5.4511 -4.9461 -0.0474 C.3 1 noname 0.0128 23 C17 6.7220 -4.9177 0.6708 C.2 1 noname -0.0587 24 C18 7.7471 -5.7818 0.3039 C.2 1 noname -0.0242 25 C19 6.9068 -4.0267 1.7215 C.2 1 noname -0.0650 26 C20 -5.4747 -4.7980 1.4371 C.3 1 noname 0.0424 27 C21 8.9570 -5.7548 0.9876 C.2 1 noname 0.0237 28 C22 8.1167 -3.9997 2.4053 C.2 1 noname -0.0236 29 C23 9.1418 -4.8637 2.0383 C.2 1 noname 0.0178 30 C24 10.7665 -5.9722 -0.3523 C.3 1 noname 0.0424 31 C25 10.2641 -5.7443 3.7938 C.3 1 noname 0.0424 32 H1 -0.3686 -2.3782 -2.4060 H 1 noname 0.0316 33 H2 -0.1254 -2.1528 1.3018 H 1 noname 0.0287 34 H3 0.4926 -0.9349 0.1603 H 1 noname 0.0287 35 H4 0.5482 -3.9577 -0.2593 H 1 noname 0.0280 36 H5 1.1662 -2.7398 -1.4008 H 1 noname 0.0280 37 H6 -2.2032 -1.4385 -3.7843 H 1 noname 0.0234 38 H7 -0.2456 -0.0183 -3.1573 H 1 noname 0.0234 39 H8 -1.0926 0.4965 -1.6788 H 1 noname 0.0234 40 H9 0.5311 -0.2245 -1.5690 H 1 noname 0.0234 41 H10 -3.0502 -0.9237 -2.3058 H 1 noname 0.0234 42 H11 -2.8212 -2.6564 -2.6428 H 1 noname 0.0234 43 H12 2.1538 -3.1647 1.4559 H 1 noname 0.0427 44 H13 2.7718 -1.9468 0.3144 H 1 noname 0.0427 45 H14 -2.9511 -2.8465 1.3657 H 1 noname 0.0654 46 H15 -0.9648 -4.0538 -2.1014 H 1 noname 0.0627 47 H16 2.8131 -4.8616 -0.0842 H 1 noname 0.1222 48 H17 4.3317 -4.1317 1.6032 H 1 noname 0.0431 49 H18 4.9496 -2.9138 0.4616 H 1 noname 0.0431 50 H19 -1.9506 -6.2440 -1.9036 H 1 noname 0.0651 51 H20 5.0053 -5.9367 0.0421 H 1 noname 0.0329 52 H21 5.6232 -4.7188 -1.0994 H 1 noname 0.0329 53 H22 -3.2657 -7.5995 -0.7846 H 1 noname 0.2183 54 H23 7.6115 -6.4357 -0.4672 H 1 noname 0.0654 55 H24 6.1545 -3.3926 1.9908 H 1 noname 0.0626 56 H25 -6.1469 -5.0203 2.2659 H 1 noname 0.0535 57 H26 -5.7543 -5.3985 0.5714 H 1 noname 0.0535 58 H27 -5.5472 -3.7402 1.1841 H 1 noname 0.0535 59 H28 8.2522 -3.3458 3.1763 H 1 noname 0.0651 60 H29 11.5703 -6.6498 -0.6401 H 1 noname 0.0535 61 H30 10.1613 -5.7341 -1.2271 H 1 noname 0.0535 62 H31 11.1924 -5.0554 0.0552 H 1 noname 0.0535 63 H32 11.2128 -5.7232 4.3300 H 1 noname 0.0535 64 H33 9.4588 -5.4542 4.4687 H 1 noname 0.0535 65 H34 10.0801 -6.7518 3.4206 H 1 noname 0.0535 @BOND 1 1 18 1 2 1 26 1 3 2 21 1 4 2 53 1 5 3 27 1 6 3 30 1 7 4 29 1 8 4 31 1 9 5 14 1 10 5 19 1 11 5 47 1 12 6 15 3 13 7 8 1 14 7 9 1 15 7 11 1 16 7 15 1 17 8 12 1 18 8 13 1 19 8 32 1 20 9 10 1 21 9 33 1 22 9 34 1 23 10 14 1 24 10 35 1 25 10 36 1 26 11 16 2 27 11 17 1 28 12 37 1 29 12 41 1 30 12 42 1 31 13 38 1 32 13 39 1 33 13 40 1 34 14 43 1 35 14 44 1 36 16 18 1 37 16 45 1 38 17 20 2 39 17 46 1 40 18 21 2 41 19 22 1 42 19 48 1 43 19 49 1 44 20 21 1 45 20 50 1 46 22 23 1 47 22 51 1 48 22 52 1 49 23 24 2 50 23 25 1 51 24 27 1 52 24 54 1 53 25 28 2 54 25 55 1 55 26 56 1 56 26 57 1 57 26 58 1 58 27 29 2 59 28 29 1 60 28 59 1 61 30 60 1 62 30 61 1 63 30 62 1 64 31 63 1 65 31 64 1 66 31 65 1 @SUBSTRUCTURE 1 noname 1