@MOLECULE 101407517 91 92 1 SMALL USER_CHARGES @ATOM 1 O1 0.4831 0.3237 0.2427 O.3 1 noname -0.3368 2 O2 2.5707 -0.6518 0.8394 O.3 1 noname -0.3129 3 O3 2.5971 -1.9978 2.7727 O.3 1 noname -0.3411 4 O4 3.2052 -0.8334 -1.7931 O.3 1 noname -0.3845 5 O5 -0.0322 -0.3812 -2.8452 O.3 1 noname -0.3873 6 O6 3.9477 1.6254 -0.1740 O.3 1 noname -0.2030 7 O7 3.7129 1.2490 2.6365 O.3 1 noname -0.3849 8 O8 2.0399 -0.4337 5.2674 O.3 1 noname -0.3873 9 O9 5.4957 -0.3411 3.9983 O.3 1 noname -0.3874 10 O10 -1.0222 -1.9302 1.5329 O.3 1 noname -0.3934 11 O11 3.9723 -4.5321 2.9916 O.3 1 noname -0.2051 12 O12 6.0900 2.3701 -0.3866 O.2 1 noname -0.2539 13 O13 3.9336 -6.7039 2.4360 O.2 1 noname -0.2540 14 C1 1.8901 0.3079 -0.0437 C.3 1 noname 0.2247 15 C2 1.9931 -0.1300 -1.5205 C.3 1 noname 0.1388 16 C3 0.7075 -0.9385 -1.7563 C.3 1 noname 0.1139 17 C4 -0.1023 -0.7988 -0.4421 C.3 1 noname 0.1128 18 C5 2.1940 -0.7126 2.2400 C.3 1 noname 0.1899 19 C6 2.6152 0.5192 3.1125 C.3 1 noname 0.1335 20 C7 3.1222 0.0846 4.4864 C.3 1 noname 0.1134 21 C8 2.5238 1.7392 0.0189 C.3 1 noname 0.1134 22 C9 4.2601 -0.9661 4.3440 C.3 1 noname 0.1112 23 C10 3.9468 -2.0670 3.2665 C.3 1 noname 0.1133 24 C11 -0.2128 -2.1188 0.3775 C.3 1 noname 0.0722 25 C12 4.1448 -3.4519 3.9051 C.3 1 noname 0.0854 26 C13 4.8827 2.6230 -0.1068 C.2 1 noname 0.1414 27 C14 4.5183 3.9842 0.2428 C.3 1 noname 0.0337 28 C15 5.1042 4.3864 1.5948 C.3 1 noname -0.0439 29 C16 4.1004 -5.8535 3.3313 C.2 1 noname 0.1407 30 C17 4.4503 -6.3203 4.6873 C.3 1 noname 0.0337 31 C18 4.5593 5.7645 1.9452 C.3 1 noname -0.0528 32 C19 3.2687 -7.0388 5.3359 C.3 1 noname -0.0439 33 C20 5.2767 6.2267 3.2091 C.3 1 noname -0.0533 34 C21 3.6531 -7.3919 6.7679 C.3 1 noname -0.0528 35 C22 4.7456 7.6036 3.6001 C.3 1 noname -0.0535 36 C23 2.5289 -8.2469 7.3441 C.3 1 noname -0.0533 37 C24 2.8775 -8.6085 8.7857 C.3 1 noname -0.0535 38 C25 5.4593 8.0810 4.8651 C.3 1 noname -0.0561 39 C26 1.7605 -9.4698 9.3754 C.3 1 noname -0.0561 40 C27 4.9266 9.4599 5.2598 C.3 1 noname -0.0654 41 C28 2.1070 -9.8315 10.8211 C.3 1 noname -0.0654 42 H1 1.9733 0.7373 -2.1911 H 1 noname 0.0687 43 H2 0.9625 -1.9764 -1.9781 H 1 noname 0.0658 44 H3 -1.1297 -0.5033 -0.6530 H 1 noname 0.0657 45 H4 1.1052 -0.7956 2.3373 H 1 noname 0.0953 46 H5 1.7439 1.1808 3.2010 H 1 noname 0.0682 47 H6 3.5092 0.9645 5.0029 H 1 noname 0.0658 48 H7 2.1533 2.4042 -0.7730 H 1 noname 0.0631 49 H8 2.3043 2.1916 0.9836 H 1 noname 0.0631 50 H9 4.4070 -1.3957 5.3333 H 1 noname 0.0657 51 H10 4.6369 -1.9972 2.4149 H 1 noname 0.0657 52 H11 -0.6872 -2.8846 -0.2318 H 1 noname 0.0591 53 H12 0.7596 -2.5073 0.6774 H 1 noname 0.0591 54 H13 3.1759 -1.0416 -2.7491 H 1 noname 0.2108 55 H14 3.4281 -3.5732 4.7196 H 1 noname 0.0601 56 H15 5.1533 -3.5149 4.3165 H 1 noname 0.0601 57 H16 -0.8343 -0.9358 -2.9094 H 1 noname 0.2106 58 H17 3.6600 1.1307 1.7112 H 1 noname 0.2108 59 H18 1.3572 0.2602 5.3807 H 1 noname 0.2106 60 H19 5.7452 0.2985 4.6977 H 1 noname 0.2106 61 H20 -1.0785 -2.7711 2.0331 H 1 noname 0.2101 62 H21 3.4324 4.0723 0.2767 H 1 noname 0.0372 63 H22 4.9392 4.6890 -0.4742 H 1 noname 0.0372 64 H23 4.7926 3.6687 2.3538 H 1 noname 0.0272 65 H24 6.1940 4.3716 1.5851 H 1 noname 0.0272 66 H25 4.7389 -5.4677 5.3020 H 1 noname 0.0372 67 H26 5.2518 -7.0579 4.6469 H 1 noname 0.0372 68 H27 3.4892 5.6933 2.1401 H 1 noname 0.0267 69 H28 4.7514 6.4921 1.1567 H 1 noname 0.0267 70 H29 2.4020 -6.3778 5.3448 H 1 noname 0.0272 71 H30 2.9774 -7.9248 4.7717 H 1 noname 0.0272 72 H31 5.0828 5.5200 4.0160 H 1 noname 0.0266 73 H32 6.3538 6.2914 3.0549 H 1 noname 0.0266 74 H33 3.7513 -6.4780 7.3536 H 1 noname 0.0267 75 H34 4.5774 -7.9680 6.8115 H 1 noname 0.0267 76 H35 3.6742 7.5394 3.7898 H 1 noname 0.0266 77 H36 4.9101 8.3307 2.8050 H 1 noname 0.0266 78 H37 1.5970 -7.6817 7.3265 H 1 noname 0.0266 79 H38 2.3906 -9.1632 6.7702 H 1 noname 0.0266 80 H39 2.9823 -7.6968 9.3738 H 1 noname 0.0266 81 H40 3.8156 -9.1610 8.8386 H 1 noname 0.0266 82 H41 5.2749 7.3748 5.6747 H 1 noname 0.0264 83 H42 6.5308 8.1454 4.6758 H 1 noname 0.0264 84 H43 0.8234 -8.9136 9.3546 H 1 noname 0.0264 85 H44 1.6554 -10.3816 8.7875 H 1 noname 0.0264 86 H45 5.4349 9.8012 6.1616 H 1 noname 0.0230 87 H46 3.8552 9.3949 5.4490 H 1 noname 0.0230 88 H47 5.1104 10.1658 4.4499 H 1 noname 0.0230 89 H48 1.3112 -10.4457 11.2426 H 1 noname 0.0230 90 H49 2.2120 -8.9194 11.4086 H 1 noname 0.0230 91 H50 3.0445 -10.3871 10.8419 H 1 noname 0.0230 @BOND 1 1 14 1 2 1 17 1 3 14 2 1 4 18 2 1 5 3 18 1 6 3 23 1 7 15 4 1 8 4 54 1 9 16 5 1 10 5 57 1 11 6 21 1 12 6 26 1 13 19 7 1 14 7 58 1 15 20 8 1 16 8 59 1 17 22 9 1 18 9 60 1 19 10 24 1 20 10 61 1 21 11 25 1 22 11 29 1 23 12 26 2 24 13 29 2 25 14 15 1 26 14 21 1 27 15 16 1 28 15 42 1 29 16 17 1 30 16 43 1 31 17 24 1 32 17 44 1 33 18 19 1 34 18 45 1 35 19 20 1 36 19 46 1 37 20 22 1 38 20 47 1 39 21 48 1 40 21 49 1 41 22 23 1 42 22 50 1 43 23 25 1 44 23 51 1 45 24 52 1 46 24 53 1 47 25 55 1 48 25 56 1 49 26 27 1 50 27 28 1 51 27 62 1 52 27 63 1 53 28 31 1 54 28 64 1 55 28 65 1 56 29 30 1 57 30 32 1 58 30 66 1 59 30 67 1 60 31 33 1 61 31 68 1 62 31 69 1 63 32 34 1 64 32 70 1 65 32 71 1 66 33 35 1 67 33 72 1 68 33 73 1 69 34 36 1 70 34 74 1 71 34 75 1 72 35 38 1 73 35 76 1 74 35 77 1 75 36 37 1 76 36 78 1 77 36 79 1 78 37 39 1 79 37 80 1 80 37 81 1 81 38 40 1 82 38 82 1 83 38 83 1 84 39 41 1 85 39 84 1 86 39 85 1 87 40 86 1 88 40 87 1 89 40 88 1 90 41 89 1 91 41 90 1 92 41 91 1 @SUBSTRUCTURE 1 noname 1