@MOLECULE 86278165 88 90 1 SMALL USER_CHARGES @ATOM 1 O1 5.6527 -0.8173 7.5580 O.3 1 noname -0.3409 2 O2 5.1507 1.4657 7.7321 O.3 1 noname -0.3413 3 O3 3.5886 0.0066 10.1548 O.3 1 noname -0.3409 4 O4 4.5256 -2.9195 4.8533 O.3 1 noname -0.3413 5 O5 4.1431 -1.6577 11.8126 O.3 1 noname -0.3413 6 O6 6.3233 -4.5104 4.6990 O.3 1 noname -0.3409 7 O7 6.6481 1.4066 11.4444 O.3 1 noname -0.3873 8 O8 7.8179 -0.6231 9.2945 O.3 1 noname -0.3849 9 O9 5.3907 -0.3854 3.8680 O.3 1 noname -0.3873 10 O10 7.6707 -2.3432 6.0427 O.3 1 noname -0.3849 11 O11 3.5549 1.0973 13.0755 O.3 1 noname -0.3849 12 O12 0.9252 -1.3556 13.4515 O.3 1 noname -0.3873 13 O13 4.3637 -0.9685 14.6911 O.3 1 noname -0.3874 14 O14 4.5867 4.1155 7.8267 O.3 1 noname -0.3934 15 O15 2.6497 -1.8089 7.7866 O.3 1 noname -0.3934 16 O16 3.6229 -4.5017 11.5752 O.3 1 noname -0.3934 17 O17 5.8661 -6.7653 6.2103 O.3 1 noname -0.3869 18 O18 4.5402 -6.4290 1.9300 O.3 1 noname -0.3878 19 O19 5.5425 -9.3142 5.4750 O.3 1 noname -0.3798 20 O20 6.7047 -5.3141 0.5536 O.3 1 noname -0.3934 21 O21 6.3520 -8.8883 2.4477 O.3 1 noname -0.2099 22 O22 4.1241 -9.5666 2.7150 O.2 1 noname -0.2443 23 C1 4.5633 1.0859 10.1944 C.3 1 noname 0.1179 24 C2 5.0425 -0.9265 6.2348 C.3 1 noname 0.1179 25 C3 6.0182 0.5773 10.4680 C.3 1 noname 0.1138 26 C4 6.9440 0.5024 9.2257 C.3 1 noname 0.1334 27 C5 6.1854 0.4803 7.8842 C.3 1 noname 0.1869 28 C6 4.4469 1.9409 8.8835 C.3 1 noname 0.1128 29 C7 6.0865 -0.7243 5.0704 C.3 1 noname 0.1138 30 C8 4.3657 -2.3481 6.1623 C.3 1 noname 0.1128 31 C9 6.9050 -2.0269 4.8760 C.3 1 noname 0.1334 32 C10 5.9050 -3.1389 4.4364 C.3 1 noname 0.1869 33 C11 3.1529 -0.6963 11.3661 C.3 1 noname 0.1869 34 C12 2.5981 0.1826 12.5402 C.3 1 noname 0.1334 35 C13 2.1472 -0.6875 13.7500 C.3 1 noname 0.1134 36 C14 3.2644 -1.6932 14.1473 C.3 1 noname 0.1112 37 C15 3.8103 -2.5102 12.9400 C.3 1 noname 0.1124 38 C16 4.9283 3.4036 9.0069 C.3 1 noname 0.0722 39 C17 2.8555 -2.3664 6.4969 C.3 1 noname 0.0722 40 C18 5.4836 -5.6062 4.1641 C.3 1 noname 0.1179 41 C19 2.9309 -3.7124 12.5316 C.3 1 noname 0.0722 42 C20 5.9566 -6.9786 4.8042 C.3 1 noname 0.1184 43 C21 5.4284 -5.5250 2.5974 C.3 1 noname 0.1060 44 C22 5.1346 -8.3002 4.5557 C.3 1 noname 0.1677 45 C23 6.8114 -5.6507 1.9290 C.3 1 noname 0.0718 46 C24 5.1294 -8.9793 3.1699 C.2 1 noname 0.1513 47 H1 4.2694 1.7699 10.9852 H 1 noname 0.0661 48 H2 4.2727 -0.1435 6.1227 H 1 noname 0.0661 49 H3 5.9786 -0.4164 10.9079 H 1 noname 0.0658 50 H4 7.5803 1.3910 9.2083 H 1 noname 0.0682 51 H5 6.9584 0.7546 7.1750 H 1 noname 0.0951 52 H6 3.3926 1.9976 8.6009 H 1 noname 0.0657 53 H7 6.7490 0.1306 5.2015 H 1 noname 0.0658 54 H8 4.8246 -3.0353 6.8774 H 1 noname 0.0657 55 H9 7.6399 -1.8360 4.0934 H 1 noname 0.0682 56 H10 5.8635 -2.9882 3.3570 H 1 noname 0.0951 57 H11 2.3061 -1.2804 10.9920 H 1 noname 0.0951 58 H12 1.7564 0.7758 12.1706 H 1 noname 0.0682 59 H13 1.9326 -0.0358 14.6035 H 1 noname 0.0658 60 H14 2.8966 -2.3416 14.9488 H 1 noname 0.0657 61 H15 4.7566 -2.9586 13.2511 H 1 noname 0.0657 62 H16 4.4485 3.8728 9.8659 H 1 noname 0.0591 63 H17 6.0099 3.4201 9.1410 H 1 noname 0.0591 64 H18 2.3122 -1.7794 5.7564 H 1 noname 0.0591 65 H19 2.4927 -3.3942 6.4832 H 1 noname 0.0591 66 H20 4.4557 -5.4546 4.5057 H 1 noname 0.0661 67 H21 6.1338 1.3779 12.2781 H 1 noname 0.2106 68 H22 8.3779 -0.5533 10.0957 H 1 noname 0.2108 69 H23 6.0363 -0.2589 3.1416 H 1 noname 0.2106 70 H24 1.9989 -3.3501 12.0977 H 1 noname 0.0591 71 H25 2.7111 -4.3173 13.4113 H 1 noname 0.0591 72 H26 8.1752 -3.1691 5.8884 H 1 noname 0.2108 73 H27 7.0204 -7.1268 4.5764 H 1 noname 0.0662 74 H28 4.9791 -4.5800 2.3274 H 1 noname 0.0653 75 H29 3.1443 1.6120 13.8014 H 1 noname 0.2108 76 H30 0.6536 -1.8988 14.2206 H 1 noname 0.2106 77 H31 4.0680 -0.4716 15.4823 H 1 noname 0.2106 78 H32 4.8921 5.0434 7.9050 H 1 noname 0.2101 79 H33 1.6930 -1.8204 7.9986 H 1 noname 0.2101 80 H34 4.0837 -8.0823 4.7781 H 1 noname 0.0739 81 H35 7.1698 -6.6756 2.0255 H 1 noname 0.0591 82 H36 7.5130 -4.9731 2.4155 H 1 noname 0.0591 83 H37 3.0649 -5.2645 11.3160 H 1 noname 0.2101 84 H38 4.9403 -6.5501 6.4491 H 1 noname 0.2107 85 H39 3.6224 -6.2695 2.2343 H 1 noname 0.2106 86 H40 6.4965 -9.5017 5.3524 H 1 noname 0.2113 87 H41 7.5842 -5.3940 0.1286 H 1 noname 0.2101 88 H42 6.6056 -9.5988 1.8221 H 1 noname 0.2214 @BOND 1 24 1 1 2 27 1 1 3 2 27 1 4 2 28 1 5 23 3 1 6 33 3 1 7 4 30 1 8 4 32 1 9 5 33 1 10 5 37 1 11 32 6 1 12 40 6 1 13 25 7 1 14 7 67 1 15 26 8 1 16 8 68 1 17 29 9 1 18 9 69 1 19 31 10 1 20 10 72 1 21 34 11 1 22 11 75 1 23 35 12 1 24 12 76 1 25 36 13 1 26 13 77 1 27 14 38 1 28 14 78 1 29 15 39 1 30 15 79 1 31 16 41 1 32 16 83 1 33 42 17 1 34 17 84 1 35 43 18 1 36 18 85 1 37 44 19 1 38 19 86 1 39 20 45 1 40 20 87 1 41 21 46 1 42 21 88 1 43 22 46 2 44 23 25 1 45 23 28 1 46 23 47 1 47 24 29 1 48 24 30 1 49 24 48 1 50 25 26 1 51 25 49 1 52 26 27 1 53 26 50 1 54 27 51 1 55 28 38 1 56 28 52 1 57 29 31 1 58 29 53 1 59 30 39 1 60 30 54 1 61 31 32 1 62 31 55 1 63 32 56 1 64 33 34 1 65 33 57 1 66 34 35 1 67 34 58 1 68 35 36 1 69 35 59 1 70 36 37 1 71 36 60 1 72 37 41 1 73 37 61 1 74 38 62 1 75 38 63 1 76 39 64 1 77 39 65 1 78 40 42 1 79 40 43 1 80 40 66 1 81 41 70 1 82 41 71 1 83 42 44 1 84 42 73 1 85 43 45 1 86 43 74 1 87 44 46 1 88 44 80 1 89 45 81 1 90 45 82 1 @SUBSTRUCTURE 1 noname 1