@MOLECULE 91800110 85 91 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8991 0.2751 -3.2094 O.3 1 noname -0.2583 2 O2 -4.9918 1.0730 -0.2899 O.3 1 noname -0.3749 3 O3 -3.3390 1.4731 1.9286 O.3 1 noname -0.3891 4 O4 -6.4313 -0.7656 -5.4957 O.3 1 noname -0.2428 5 O5 -7.4052 0.8038 -6.8979 O.3 1 noname -0.3328 6 O6 -3.9162 -0.0047 -7.5807 O.3 1 noname -0.3849 7 O7 -5.0745 -0.1719 -10.1637 O.3 1 noname -0.3873 8 O8 -7.8191 1.1664 -10.1620 O.3 1 noname -0.3869 9 O9 -9.2512 -1.3585 -6.3574 O.3 1 noname -0.2098 10 O10 -8.2005 -2.2965 -8.0605 O.2 1 noname -0.2442 11 N1 0.2460 -1.1601 -3.2911 N.3 1 noname -0.3130 12 C1 -1.8480 -1.2012 -1.9088 C.3 1 noname -0.0010 13 C2 -2.5238 -0.2922 -2.9878 C.3 1 noname 0.0566 14 C3 -3.8656 0.3205 -0.8495 C.3 1 noname 0.1010 15 C4 -3.6815 0.6635 -2.4373 C.3 1 noname 0.1041 16 C5 -2.4382 0.6404 -0.1603 C.3 1 noname 0.0202 17 C6 -1.2886 -0.1993 -0.8524 C.3 1 noname -0.0367 18 C7 -0.7945 -2.0579 -2.6903 C.3 1 noname 0.0175 19 C8 -2.9044 -2.0958 -1.1114 C.3 1 noname -0.0423 20 C9 -4.1752 -1.2430 -0.7373 C.3 1 noname -0.0203 21 C10 -3.2446 -1.1915 -3.8515 C.2 1 noname -0.0135 22 C11 -1.5034 0.5960 -3.7982 C.3 1 noname -0.0275 23 C12 -2.2834 0.6537 1.4260 C.3 1 noname 0.0725 24 C13 -1.4806 -2.9747 -3.7837 C.3 1 noname 0.0165 25 C14 -0.2543 -0.1707 -4.2769 C.3 1 noname -0.0035 26 C15 -2.7615 -2.4306 -4.3297 C.2 1 noname -0.0529 27 C16 -4.5330 -0.7470 -4.0348 C.2 1 noname 0.0301 28 C17 -0.8930 1.2479 1.9926 C.3 1 noname -0.0092 29 C18 -2.6188 -0.7290 2.0728 C.3 1 noname -0.0352 30 C19 -3.6050 -3.1287 -5.2074 C.2 1 noname -0.0626 31 C20 -5.3178 -1.3732 -5.0120 C.2 1 noname 0.0216 32 C21 -5.0506 2.5254 -0.3768 C.3 1 noname 0.0365 33 C22 -4.8671 -2.6060 -5.5512 C.2 1 noname -0.0235 34 C23 -0.5810 2.6874 1.5294 C.3 1 noname -0.0574 35 C24 -0.7815 1.3467 3.5340 C.3 1 noname -0.0574 36 C25 0.4420 0.5192 1.7221 C.3 1 noname -0.0574 37 C26 -6.1307 0.2299 -6.5142 C.3 1 noname 0.1929 38 C27 -5.3035 -0.2839 -7.7504 C.3 1 noname 0.1338 39 C28 -5.7994 0.3649 -9.0610 C.3 1 noname 0.1139 40 C29 -8.1378 0.1248 -7.9481 C.3 1 noname 0.1743 41 C30 -7.3233 0.1531 -9.2911 C.3 1 noname 0.1186 42 C31 -8.5476 -1.2318 -7.4967 C.2 1 noname 0.1515 43 H1 -3.4648 1.8077 -2.6179 H 1 noname 0.0649 44 H2 -2.2729 1.6669 -0.5080 H 1 noname 0.0363 45 H3 -0.7573 -0.8512 -0.1903 H 1 noname 0.0278 46 H4 -0.5027 0.4666 -1.2524 H 1 noname 0.0278 47 H5 -0.2576 -2.7027 -1.9805 H 1 noname 0.0474 48 H6 -3.2022 -2.9873 -1.6628 H 1 noname 0.0274 49 H7 -2.4110 -2.5313 -0.2328 H 1 noname 0.0274 50 H8 -4.9547 -1.5262 -1.4340 H 1 noname 0.0297 51 H9 -4.5598 -1.5589 0.2216 H 1 noname 0.0297 52 H10 -2.0081 1.0556 -4.6477 H 1 noname 0.0290 53 H11 -1.1748 1.4290 -3.1722 H 1 noname 0.0290 54 H12 -1.7299 -3.9300 -3.3042 H 1 noname 0.0332 55 H13 -0.7896 -3.1720 -4.6098 H 1 noname 0.0332 56 H14 -0.4778 -0.6683 -5.2265 H 1 noname 0.0428 57 H15 0.5483 0.5496 -4.4589 H 1 noname 0.0428 58 H16 0.9382 -1.7469 -3.7576 H 1 noname 0.1225 59 H17 -1.9569 -1.4819 1.6949 H 1 noname 0.0260 60 H18 -3.6339 -1.0381 2.0210 H 1 noname 0.0260 61 H19 -2.4253 -0.6156 3.1395 H 1 noname 0.0260 62 H20 -3.2986 -4.0178 -5.6044 H 1 noname 0.0626 63 H21 -3.2541 2.3774 1.5605 H 1 noname 0.2108 64 H22 -5.9648 2.8811 0.0983 H 1 noname 0.0529 65 H23 -5.0443 2.8273 -1.4241 H 1 noname 0.0529 66 H24 -4.1867 2.9550 0.1304 H 1 noname 0.0529 67 H25 -5.4642 -3.1116 -6.2032 H 1 noname 0.0651 68 H26 0.1915 1.7582 3.8023 H 1 noname 0.0237 69 H27 -1.5687 1.9979 3.9142 H 1 noname 0.0237 70 H28 -0.8890 0.3538 3.9705 H 1 noname 0.0237 71 H29 1.2588 1.0740 2.1839 H 1 noname 0.0237 72 H30 0.4001 -0.4847 2.1446 H 1 noname 0.0237 73 H31 0.6092 0.4543 0.6470 H 1 noname 0.0237 74 H32 0.3696 3.0081 1.9555 H 1 noname 0.0237 75 H33 -1.3735 3.3566 1.8643 H 1 noname 0.0237 76 H34 -0.5188 2.7136 0.4415 H 1 noname 0.0237 77 H35 -5.5743 1.0569 -6.0527 H 1 noname 0.0956 78 H36 -5.3968 -1.3664 -7.8570 H 1 noname 0.0682 79 H37 -5.5912 1.4366 -9.0040 H 1 noname 0.0658 80 H38 -9.0518 0.7139 -8.0722 H 1 noname 0.0743 81 H39 -7.4572 -0.7759 -9.8492 H 1 noname 0.0662 82 H40 -3.7860 0.9626 -7.4929 H 1 noname 0.2108 83 H41 -5.3904 0.2409 -10.9944 H 1 noname 0.2106 84 H42 -7.3497 1.1174 -11.0208 H 1 noname 0.2107 85 H43 -9.3563 -2.2612 -5.9913 H 1 noname 0.2214 @BOND 1 1 15 1 2 1 27 1 3 14 2 1 4 2 32 1 5 23 3 1 6 3 63 1 7 4 31 1 8 37 4 1 9 5 37 1 10 5 40 1 11 38 6 1 12 6 82 1 13 39 7 1 14 7 83 1 15 41 8 1 16 8 84 1 17 9 42 1 18 9 85 1 19 10 42 2 20 11 18 1 21 11 25 1 22 11 58 1 23 12 13 1 24 12 17 1 25 12 18 1 26 12 19 1 27 13 15 1 28 13 21 1 29 13 22 1 30 14 15 1 31 14 16 1 32 14 20 1 33 15 43 1 34 16 17 1 35 16 23 1 36 16 44 1 37 17 45 1 38 17 46 1 39 18 24 1 40 18 47 1 41 19 20 1 42 19 48 1 43 19 49 1 44 20 50 1 45 20 51 1 46 21 26 2 47 21 27 1 48 22 25 1 49 22 52 1 50 22 53 1 51 23 28 1 52 23 29 1 53 24 26 1 54 24 54 1 55 24 55 1 56 25 56 1 57 25 57 1 58 26 30 1 59 27 31 2 60 28 34 1 61 28 35 1 62 28 36 1 63 29 59 1 64 29 60 1 65 29 61 1 66 30 33 2 67 30 62 1 68 31 33 1 69 32 64 1 70 32 65 1 71 32 66 1 72 33 67 1 73 34 74 1 74 34 75 1 75 34 76 1 76 35 68 1 77 35 69 1 78 35 70 1 79 36 71 1 80 36 72 1 81 36 73 1 82 37 38 1 83 37 77 1 84 38 39 1 85 38 78 1 86 39 41 1 87 39 79 1 88 40 41 1 89 40 42 1 90 40 80 1 91 41 81 1 @SUBSTRUCTURE 1 noname 1