@MOLECULE 71587963 79 83 1 SMALL USER_CHARGES @ATOM 1 O1 0.5997 6.9986 -0.9161 O.3 1 noname -0.2569 2 O2 -1.0124 6.4630 -3.0189 O.3 1 noname -0.2587 3 O3 1.4720 2.2243 0.5938 O.3 1 noname -0.2563 4 O4 3.4516 0.3812 -1.4843 O.3 1 noname -0.1964 5 O5 -3.9060 6.3925 -2.6014 O.3 1 noname -0.2050 6 O6 0.3257 -0.7042 -1.4763 O.2 1 noname -0.2813 7 O7 1.7268 -2.5880 0.3346 O.3 1 noname -0.2751 8 O8 0.5408 10.9703 2.4192 O.3 1 noname -0.2672 9 O9 2.6014 -0.3929 4.4929 O.3 1 noname -0.2807 10 O10 -0.8853 12.8276 0.9275 O.3 1 noname -0.2760 11 O11 5.5330 0.3470 -2.5440 O.2 1 noname -0.2530 12 O12 -5.9090 5.8381 -3.4691 O.2 1 noname -0.2539 13 O13 4.9324 5.0459 -4.8019 O.3 1 noname -0.2188 14 O14 3.3589 3.5342 -5.3598 O.2 1 noname -0.2558 15 O15 -6.7034 1.9682 -0.0151 O.3 1 noname -0.2188 16 O16 -6.3998 3.9984 0.9114 O.2 1 noname -0.2558 17 C1 -0.7874 7.4047 -0.6739 C.3 1 noname 0.1184 18 C2 -1.7113 7.0789 -1.9186 C.3 1 noname 0.1191 19 C3 2.0144 2.3075 -0.7649 C.3 1 noname 0.1236 20 C4 2.1070 0.9276 -1.5470 C.3 1 noname 0.1609 21 C5 1.2804 3.4012 -1.4669 C.2 1 noname -0.0422 22 C6 0.6515 5.7551 -1.4939 C.2 1 noname 0.0308 23 C7 -0.1971 5.4899 -2.5861 C.2 1 noname 0.0279 24 C8 1.4314 4.7194 -0.9707 C.2 1 noname -0.0076 25 C9 -0.8158 8.8390 -0.2480 C.2 1 noname -0.0444 26 C10 -3.0369 6.4154 -1.4875 C.3 1 noname 0.0861 27 C11 1.2167 -0.0501 -0.8790 C.2 1 noname 0.1263 28 C12 0.4134 3.1928 -2.5786 C.2 1 noname -0.0489 29 C13 1.5022 -0.1924 0.4923 C.2 1 noname 0.0203 30 C14 -0.2962 4.2332 -3.1760 C.2 1 noname -0.0171 31 C15 1.6606 1.0151 1.2243 C.2 1 noname 0.0567 32 C16 -0.0987 9.2146 0.9256 C.2 1 noname -0.0098 33 C17 -1.5261 9.8813 -0.9359 C.2 1 noname -0.0508 34 C18 1.7847 -1.4541 1.0696 C.2 1 noname 0.0553 35 C19 2.0253 0.9537 2.5940 C.2 1 noname -0.0039 36 C20 -0.1213 10.5761 1.3274 C.2 1 noname 0.0271 37 C21 -1.5502 11.2058 -0.5584 C.2 1 noname -0.0203 38 C22 2.1762 -1.5060 2.4282 C.2 1 noname -0.0051 39 C23 2.2703 -0.3115 3.1813 C.2 1 noname 0.0343 40 C24 4.3601 0.7791 -2.5350 C.2 1 noname 0.1442 41 C25 -0.8387 11.5354 0.5824 C.2 1 noname 0.0243 42 C26 3.9081 1.6858 -3.5863 C.3 1 noname 0.0430 43 C27 -5.1402 5.8584 -2.4837 C.2 1 noname 0.1409 44 C28 -5.5771 5.3045 -1.2055 C.3 1 noname 0.0430 45 C29 4.7683 2.9511 -3.5730 C.3 1 noname 0.0428 46 C30 -5.9146 3.8225 -1.3805 C.3 1 noname 0.0428 47 C31 -0.3116 10.8722 3.5507 C.3 1 noname 0.0424 48 C32 4.3163 3.8579 -4.6243 C.2 1 noname 0.1350 49 C33 -6.3515 3.2686 -0.1023 C.2 1 noname 0.1350 50 H1 -1.1275 6.8133 0.2021 H 1 noname 0.0689 51 H2 -2.0188 7.9350 -2.4901 H 1 noname 0.0665 52 H3 3.0432 2.6584 -0.6361 H 1 noname 0.0693 53 H4 1.8155 0.9936 -2.5923 H 1 noname 0.0728 54 H5 2.0752 4.9129 -0.1965 H 1 noname 0.0655 55 H6 -3.4902 6.9971 -0.6849 H 1 noname 0.0601 56 H7 -2.8737 5.4159 -1.0844 H 1 noname 0.0601 57 H8 0.2533 2.2747 -2.9744 H 1 noname 0.0627 58 H9 -0.9028 4.0664 -3.9908 H 1 noname 0.0651 59 H10 0.4269 8.5385 1.4792 H 1 noname 0.0655 60 H11 -2.0894 9.7573 -1.7736 H 1 noname 0.0627 61 H12 2.1095 1.8068 3.1467 H 1 noname 0.0677 62 H13 -2.0651 11.9067 -1.0914 H 1 noname 0.0651 63 H14 2.3902 -2.4029 2.8643 H 1 noname 0.0677 64 H15 2.8659 1.9532 -3.4122 H 1 noname 0.0378 65 H16 4.0002 1.1941 -4.5547 H 1 noname 0.0378 66 H17 -6.4615 5.8403 -0.8606 H 1 noname 0.0378 67 H18 -4.7785 5.4110 -0.4714 H 1 noname 0.0378 68 H19 1.9521 -3.3559 0.9003 H 1 noname 0.2182 69 H20 4.6762 3.4429 -2.6046 H 1 noname 0.0378 70 H21 5.8105 2.6838 -3.7471 H 1 noname 0.0378 71 H22 2.6263 0.5070 4.8800 H 1 noname 0.2181 72 H23 -6.7133 3.7160 -2.1147 H 1 noname 0.0378 73 H24 -5.0303 3.2867 -1.7255 H 1 noname 0.0378 74 H25 -0.3598 12.9672 1.7427 H 1 noname 0.2183 75 H26 0.2284 11.1937 4.4413 H 1 noname 0.0535 76 H27 -1.1839 11.5093 3.4049 H 1 noname 0.0535 77 H28 -0.6334 9.8382 3.6746 H 1 noname 0.0535 78 H29 4.4292 5.8117 -5.1492 H 1 noname 0.2213 79 H30 -7.3757 1.6853 0.6394 H 1 noname 0.2213 @BOND 1 1 17 1 2 1 22 1 3 2 18 1 4 2 23 1 5 3 19 1 6 3 31 1 7 20 4 1 8 4 40 1 9 5 26 1 10 5 43 1 11 6 27 2 12 7 34 1 13 7 68 1 14 8 36 1 15 8 47 1 16 9 39 1 17 9 71 1 18 10 41 1 19 10 74 1 20 11 40 2 21 12 43 2 22 13 48 1 23 13 78 1 24 14 48 2 25 15 49 1 26 15 79 1 27 16 49 2 28 17 18 1 29 17 25 1 30 17 50 1 31 18 26 1 32 18 51 1 33 19 20 1 34 19 21 1 35 19 52 1 36 20 27 1 37 20 53 1 38 21 24 2 39 21 28 1 40 22 23 2 41 22 24 1 42 23 30 1 43 24 54 1 44 25 32 2 45 25 33 1 46 26 55 1 47 26 56 1 48 27 29 1 49 28 30 2 50 28 57 1 51 29 31 1 52 29 34 2 53 30 58 1 54 31 35 2 55 32 36 1 56 32 59 1 57 33 37 2 58 33 60 1 59 34 38 1 60 35 39 1 61 35 61 1 62 36 41 2 63 37 41 1 64 37 62 1 65 38 39 2 66 38 63 1 67 40 42 1 68 42 45 1 69 42 64 1 70 42 65 1 71 43 44 1 72 44 46 1 73 44 66 1 74 44 67 1 75 45 48 1 76 45 69 1 77 45 70 1 78 46 49 1 79 46 72 1 80 46 73 1 81 47 75 1 82 47 76 1 83 47 77 1 @SUBSTRUCTURE 1 noname 1