@MOLECULE 119057587 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0087 -4.3839 -4.1519 O.2 1 noname -0.2949 2 N1 -1.7487 -0.7441 -0.6253 N.3 1 noname -0.2897 3 N2 -1.7414 -3.2807 -2.2168 N.3 1 noname -0.0681 4 C1 -0.9554 -0.8165 -1.9100 C.3 1 noname 0.0125 5 C2 -2.6988 -1.8915 -0.3353 C.3 1 noname 0.0125 6 C3 -1.2687 -2.0128 -2.8779 C.3 1 noname 0.0186 7 C4 -2.1539 -3.2761 -0.7748 C.3 1 noname 0.0186 8 C5 -0.8608 -0.3503 0.5243 C.3 1 noname 0.0603 9 C6 -1.7937 -4.4195 -2.9210 C.2 1 noname 0.0431 10 C7 -1.6465 0.0480 1.7122 C.2 1 noname -0.0454 11 C8 0.0118 -1.4685 0.8706 C.2 1 noname -0.0454 12 C9 -1.5997 -5.7019 -2.2506 C.3 1 noname 0.0323 13 C10 -1.7076 -6.8340 -3.2742 C.3 1 noname 0.0172 14 C11 -1.5136 -8.1163 -2.6038 C.2 1 noname -0.0514 15 C12 -3.0287 -6.8043 -3.8950 C.2 1 noname -0.0514 16 C13 1.3921 -1.3207 0.8001 C.2 1 noname -0.0510 17 C14 -2.0778 1.4117 1.8100 C.2 1 noname -0.0510 18 C15 -0.5378 -2.6809 1.2707 C.2 1 noname -0.0510 19 C16 -2.0854 -0.9565 2.6381 C.2 1 noname -0.0510 20 C17 -3.0346 1.7671 2.8077 C.2 1 noname -0.0589 21 C18 2.2228 -2.3853 1.1297 C.2 1 noname -0.0589 22 C19 -3.0557 -0.6083 3.6321 C.2 1 noname -0.0589 23 C20 0.2929 -3.7455 1.6004 C.2 1 noname -0.0589 24 C21 -3.1472 -6.6308 -5.2691 C.2 1 noname -0.0549 25 C22 -1.5679 -9.2977 -3.3342 C.2 1 noname -0.0549 26 C23 -4.1680 -6.9497 -3.1121 C.2 1 noname -0.0549 27 C24 -1.2746 -8.1559 -1.2350 C.2 1 noname -0.0549 28 C25 -3.5254 0.7398 3.6884 C.2 1 noname -0.0612 29 C26 1.6732 -3.5977 1.5298 C.2 1 noname -0.0612 30 C27 -4.4049 -6.6026 -5.8602 C.2 1 noname -0.0600 31 C28 -1.3832 -10.5186 -2.6960 C.2 1 noname -0.0600 32 C29 -1.0899 -9.3768 -0.5968 C.2 1 noname -0.0600 33 C30 -5.4258 -6.9216 -3.7032 C.2 1 noname -0.0600 34 C31 -5.5442 -6.7480 -5.0772 C.2 1 noname -0.0615 35 C32 -1.1441 -10.5582 -1.3273 C.2 1 noname -0.0615 36 H1 -1.0540 0.1243 -2.4514 H 1 noname 0.0444 37 H2 0.0890 -0.8581 -1.6008 H 1 noname 0.0444 38 H3 -3.6543 -1.7047 -0.8255 H 1 noname 0.0444 39 H4 -2.9075 -1.9335 0.7337 H 1 noname 0.0444 40 H5 -1.9999 -1.6965 -3.6217 H 1 noname 0.0449 41 H6 -0.4037 -2.2364 -3.5024 H 1 noname 0.0449 42 H7 -2.9190 -4.0355 -0.6134 H 1 noname 0.0449 43 H8 -1.2825 -3.5744 -0.1920 H 1 noname 0.0449 44 H9 -0.2542 0.4961 0.2023 H 1 noname 0.0569 45 H10 -2.3642 -5.8307 -1.4844 H 1 noname 0.0371 46 H11 -0.6134 -5.7240 -1.7871 H 1 noname 0.0371 47 H12 -0.9431 -6.7052 -4.0404 H 1 noname 0.0407 48 H13 -1.7060 2.1183 1.1752 H 1 noname 0.0626 49 H14 1.7954 -0.4310 0.5064 H 1 noname 0.0626 50 H15 -1.7120 -1.9044 2.5889 H 1 noname 0.0626 51 H16 -1.5507 -2.7894 1.3225 H 1 noname 0.0626 52 H17 -3.3636 2.7286 2.8947 H 1 noname 0.0622 53 H18 3.2357 -2.2768 1.0779 H 1 noname 0.0622 54 H19 -3.4045 -1.3085 4.2867 H 1 noname 0.0622 55 H20 -0.1104 -4.6352 1.8940 H 1 noname 0.0622 56 H21 -2.3111 -6.5241 -5.8436 H 1 noname 0.0625 57 H22 -1.7433 -9.2687 -4.3386 H 1 noname 0.0625 58 H23 -4.0811 -7.0771 -2.1038 H 1 noname 0.0625 59 H24 -1.2347 -7.2890 -0.6990 H 1 noname 0.0625 60 H25 -4.2355 0.9836 4.3789 H 1 noname 0.0622 61 H26 2.2828 -4.3789 1.7717 H 1 noname 0.0622 62 H27 -4.4918 -6.4752 -6.8684 H 1 noname 0.0622 63 H28 -1.4230 -11.3855 -3.2320 H 1 noname 0.0622 64 H29 -6.2618 -7.0282 -3.1287 H 1 noname 0.0622 65 H30 -0.9145 -9.4058 0.4076 H 1 noname 0.0622 66 H31 -6.4671 -6.7273 -5.5110 H 1 noname 0.0622 67 H32 -1.0086 -11.4541 -0.8589 H 1 noname 0.0622 @BOND 1 1 9 2 2 2 4 1 3 2 5 1 4 2 8 1 5 3 6 1 6 3 7 1 7 3 9 1 8 4 6 1 9 4 36 1 10 4 37 1 11 5 7 1 12 5 38 1 13 5 39 1 14 6 40 1 15 6 41 1 16 7 42 1 17 7 43 1 18 8 10 1 19 8 11 1 20 8 44 1 21 9 12 1 22 10 17 2 23 10 19 1 24 11 16 2 25 11 18 1 26 12 13 1 27 12 45 1 28 12 46 1 29 13 14 1 30 13 15 1 31 13 47 1 32 14 25 2 33 14 27 1 34 15 24 2 35 15 26 1 36 16 21 1 37 16 49 1 38 17 20 1 39 17 48 1 40 18 23 2 41 18 51 1 42 19 22 2 43 19 50 1 44 20 28 2 45 20 52 1 46 21 29 2 47 21 53 1 48 22 28 1 49 22 54 1 50 23 29 1 51 23 55 1 52 24 30 1 53 24 56 1 54 25 31 1 55 25 57 1 56 26 33 2 57 26 58 1 58 27 32 2 59 27 59 1 60 28 60 1 61 29 61 1 62 30 34 2 63 30 62 1 64 31 35 2 65 31 63 1 66 32 35 1 67 32 65 1 68 33 34 1 69 33 64 1 70 34 66 1 71 35 67 1 @SUBSTRUCTURE 1 noname 1