@MOLECULE 91810609 68 69 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0436 -5.3014 1.7128 O.3 1 noname -0.2673 2 O2 -3.4433 -7.0826 -0.2809 O.3 1 noname -0.2760 3 O3 10.0692 -6.2456 0.2394 O.3 1 noname -0.2673 4 O4 10.4101 -4.6228 2.4207 O.3 1 noname -0.2684 5 N1 3.2550 -3.7578 -0.2849 N.3 1 noname -0.3059 6 N2 -2.9184 -0.3243 0.6948 N.1 1 noname -0.1920 7 C1 -1.3264 -1.9108 -0.4225 C.3 1 noname 0.0846 8 C2 -1.1185 -1.4846 -1.8771 C.3 1 noname -0.0242 9 C3 0.0154 -1.8887 0.3123 C.3 1 noname -0.0288 10 C4 0.9858 -2.8558 -0.3688 C.3 1 noname -0.0386 11 C5 -1.8793 -3.2616 -0.3855 C.2 1 noname -0.0492 12 C6 2.3277 -2.8336 0.3659 C.3 1 noname -0.0020 13 C7 -2.4603 -1.5067 -2.6119 C.3 1 noname -0.0609 14 C8 -0.5391 -0.0690 -1.9159 C.3 1 noname -0.0609 15 C9 -2.1903 -1.0499 0.1838 C.1 1 noname 0.0689 16 C10 -2.7102 -3.6440 0.6611 C.2 1 noname -0.0130 17 C11 -1.5747 -4.1652 -1.3969 C.2 1 noname -0.0540 18 C12 4.5372 -3.7366 0.4172 C.3 1 noname 0.0020 19 C13 -3.2366 -4.9300 0.6963 C.2 1 noname 0.0261 20 C14 5.5076 -4.7037 -0.2639 C.3 1 noname 0.0129 21 C15 2.7013 -5.1104 -0.2478 C.3 1 noname -0.0133 22 C16 -2.1011 -5.4512 -1.3617 C.2 1 noname -0.0213 23 C17 -2.9320 -5.8336 -0.3151 C.2 1 noname 0.0240 24 C18 6.7880 -4.6826 0.4373 C.2 1 noname -0.0587 25 C19 7.8341 -5.4857 -0.0017 C.2 1 noname -0.0242 26 C20 6.9610 -3.8593 1.5438 C.2 1 noname -0.0650 27 C21 9.0532 -5.4656 0.6658 C.2 1 noname 0.0237 28 C22 8.1801 -3.8392 2.2113 C.2 1 noname -0.0236 29 C23 -5.3927 -5.0143 1.3753 C.3 1 noname 0.0424 30 C24 9.2262 -4.6423 1.7723 C.2 1 noname 0.0178 31 C25 10.0035 -7.5061 0.8902 C.3 1 noname 0.0424 32 C26 11.2472 -3.6290 1.8478 C.3 1 noname 0.0424 33 H1 -0.4271 -2.1735 -2.3624 H 1 noname 0.0316 34 H2 -0.1328 -2.1924 1.3486 H 1 noname 0.0287 35 H3 0.4282 -0.8802 0.2846 H 1 noname 0.0287 36 H4 0.5731 -3.8642 -0.3412 H 1 noname 0.0280 37 H5 1.1340 -2.5521 -1.4051 H 1 noname 0.0280 38 H6 2.1795 -3.1373 1.4022 H 1 noname 0.0430 39 H7 2.7404 -1.8252 0.3383 H 1 noname 0.0430 40 H8 -0.3909 0.2347 -2.9522 H 1 noname 0.0234 41 H9 -2.3121 -1.2030 -3.6482 H 1 noname 0.0234 42 H10 -3.1516 -0.8177 -2.1267 H 1 noname 0.0234 43 H11 -2.8731 -2.5151 -2.5843 H 1 noname 0.0234 44 H12 -1.2304 0.6200 -1.4307 H 1 noname 0.0234 45 H13 0.4169 -0.0533 -1.3924 H 1 noname 0.0234 46 H14 -2.9337 -2.9810 1.4033 H 1 noname 0.0654 47 H15 -0.9650 -3.8845 -2.1649 H 1 noname 0.0627 48 H16 4.3890 -4.0403 1.4535 H 1 noname 0.0433 49 H17 4.9499 -2.7282 0.3896 H 1 noname 0.0433 50 H18 5.0948 -5.7121 -0.2363 H 1 noname 0.0329 51 H19 5.6558 -4.4000 -1.3002 H 1 noname 0.0329 52 H20 3.3927 -5.7994 -0.7331 H 1 noname 0.0394 53 H21 1.7454 -5.1262 -0.7713 H 1 noname 0.0394 54 H22 2.5532 -5.4141 0.7885 H 1 noname 0.0394 55 H23 -1.8776 -6.1142 -2.1038 H 1 noname 0.0651 56 H24 7.7072 -6.0899 -0.8137 H 1 noname 0.0654 57 H25 6.1934 -3.2699 1.8659 H 1 noname 0.0626 58 H26 -3.1312 -7.5848 -1.0624 H 1 noname 0.2183 59 H27 8.3070 -3.2351 3.0233 H 1 noname 0.0651 60 H28 -6.0443 -5.3142 2.1960 H 1 noname 0.0535 61 H29 -5.6667 -5.5636 0.4745 H 1 noname 0.0535 62 H30 -5.5027 -3.9448 1.1962 H 1 noname 0.0535 63 H31 10.8238 -8.1359 0.5459 H 1 noname 0.0535 64 H32 9.0536 -7.9867 0.6563 H 1 noname 0.0535 65 H33 10.0827 -7.3631 1.9679 H 1 noname 0.0535 66 H34 12.2031 -3.6133 2.3712 H 1 noname 0.0535 67 H35 10.7677 -2.6543 1.9375 H 1 noname 0.0535 68 H36 11.4132 -3.8567 0.7948 H 1 noname 0.0535 @BOND 1 1 19 1 2 1 29 1 3 2 23 1 4 2 58 1 5 3 27 1 6 3 31 1 7 4 30 1 8 4 32 1 9 5 12 1 10 5 18 1 11 5 21 1 12 6 15 3 13 7 8 1 14 7 9 1 15 7 11 1 16 7 15 1 17 8 13 1 18 8 14 1 19 8 33 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 12 1 24 10 36 1 25 10 37 1 26 11 16 2 27 11 17 1 28 12 38 1 29 12 39 1 30 13 41 1 31 13 42 1 32 13 43 1 33 14 40 1 34 14 44 1 35 14 45 1 36 16 19 1 37 16 46 1 38 17 22 2 39 17 47 1 40 18 20 1 41 18 48 1 42 18 49 1 43 19 23 2 44 20 24 1 45 20 50 1 46 20 51 1 47 21 52 1 48 21 53 1 49 21 54 1 50 22 23 1 51 22 55 1 52 24 25 2 53 24 26 1 54 25 27 1 55 25 56 1 56 26 28 2 57 26 57 1 58 27 30 2 59 28 30 1 60 28 59 1 61 29 60 1 62 29 61 1 63 29 62 1 64 31 63 1 65 31 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 @SUBSTRUCTURE 1 noname 1