@MOLECULE 92029293 62 68 1 SMALL USER_CHARGES @ATOM 1 O1 1.1718 0.1503 2.8523 O.3 1 noname -0.1991 2 O2 1.1347 -1.0170 -1.3932 O.3 1 noname -0.3892 3 O3 1.2477 -3.2438 0.3114 O.3 1 noname -0.3862 4 O4 -3.0062 4.1246 -3.1114 O.3 1 noname -0.2772 5 O5 3.1978 -1.1476 3.2496 O.2 1 noname -0.2546 6 O6 -3.9923 -0.8187 0.2036 O.2 1 noname -0.2909 7 O7 5.3505 1.0149 3.5535 O.3 1 noname -0.2759 8 O8 -5.5376 2.9161 -2.9821 O.2 1 noname -0.2889 9 O9 -5.6976 -0.1787 2.2251 O.3 1 noname -0.2798 10 O10 -7.4112 3.9430 -1.1777 O.3 1 noname -0.2798 11 C1 0.3556 0.5150 0.4656 C.3 1 noname 0.0446 12 C2 -1.2030 0.2086 0.5562 C.3 1 noname 0.0143 13 C3 0.4760 1.6279 -0.6308 C.3 1 noname -0.0154 14 C4 1.1393 -0.7911 0.0218 C.3 1 noname 0.0932 15 C5 0.8978 1.1376 1.8289 C.3 1 noname 0.1029 16 C6 -1.8091 1.1355 -0.4228 C.2 1 noname -0.0059 17 C7 -0.8759 1.9719 -1.0369 C.2 1 noname -0.0089 18 C8 0.5363 -2.0719 0.6814 C.3 1 noname 0.0988 19 C9 -1.6378 -1.1554 0.2729 C.2 1 noname -0.0703 20 C10 2.1444 1.9267 1.9019 C.2 1 noname 0.0175 21 C11 -0.8418 -2.2257 0.3077 C.2 1 noname -0.0641 22 C12 -3.1751 1.2595 -0.7460 C.2 1 noname 0.0375 23 C13 -1.2349 2.9981 -1.9538 C.2 1 noname 0.0033 24 C14 3.1419 1.1883 2.5589 C.2 1 noname 0.0219 25 C15 -3.5824 2.3001 -1.6692 C.2 1 noname 0.0482 26 C16 2.5968 -0.0976 2.9352 C.2 1 noname 0.1007 27 C17 -2.6141 3.1553 -2.2575 C.2 1 noname 0.0500 28 C18 2.3068 3.3287 1.6531 C.2 1 noname -0.0490 29 C19 -4.1660 0.3888 -0.0691 C.2 1 noname 0.0929 30 C20 4.3804 1.7569 2.9783 C.2 1 noname 0.0488 31 C21 -5.0438 2.5161 -1.9057 C.2 1 noname 0.0985 32 C22 3.5134 3.9315 2.1106 C.2 1 noname -0.0222 33 C23 -5.3788 1.1532 0.2330 C.2 1 noname 0.0531 34 C24 -5.8358 2.1870 -0.6743 C.2 1 noname 0.0526 35 C25 4.5324 3.1573 2.7534 C.2 1 noname -0.0212 36 C26 3.7151 5.3650 1.9208 C.3 1 noname 0.0039 37 C27 -6.1399 0.7741 1.3771 C.2 1 noname 0.0325 38 C28 -7.0295 2.9113 -0.3952 C.2 1 noname 0.0330 39 C29 -7.3860 1.4362 1.5959 C.2 1 noname 0.0040 40 C30 -7.8185 2.5171 0.7403 C.2 1 noname 0.0034 41 H1 -1.6250 0.4523 1.5396 H 1 noname 0.0404 42 H2 0.9622 2.5058 -0.2055 H 1 noname 0.0324 43 H3 1.0321 1.3158 -1.5149 H 1 noname 0.0324 44 H4 2.1875 -0.7067 0.2940 H 1 noname 0.0638 45 H5 0.1253 1.7978 2.2374 H 1 noname 0.0669 46 H6 0.5661 -2.0050 1.7691 H 1 noname 0.0673 47 H7 -2.5893 -1.2963 0.0387 H 1 noname 0.0580 48 H8 -1.1988 -3.1200 0.0774 H 1 noname 0.0600 49 H9 -0.5283 3.5992 -2.3778 H 1 noname 0.0653 50 H10 1.6340 -1.8358 -1.5949 H 1 noname 0.2106 51 H11 1.5904 3.8706 1.1699 H 1 noname 0.0629 52 H12 2.1817 -3.1627 0.5967 H 1 noname 0.2110 53 H13 5.3892 3.6193 3.0584 H 1 noname 0.0653 54 H14 -2.2215 4.6209 -3.4249 H 1 noname 0.2182 55 H15 2.9272 5.9141 2.4364 H 1 noname 0.0279 56 H16 3.6840 5.5985 0.8565 H 1 noname 0.0279 57 H17 4.6845 5.6525 2.3277 H 1 noname 0.0279 58 H18 6.1165 1.5875 3.7670 H 1 noname 0.2182 59 H19 -7.9813 1.1408 2.3697 H 1 noname 0.0651 60 H20 -8.6910 3.0048 0.9435 H 1 noname 0.0651 61 H21 -6.3497 -0.3026 2.9461 H 1 noname 0.2182 62 H22 -8.2496 4.3188 -0.8369 H 1 noname 0.2182 @BOND 1 1 15 1 2 1 26 1 3 14 2 1 4 2 50 1 5 18 3 1 6 3 52 1 7 4 27 1 8 4 54 1 9 5 26 2 10 6 29 2 11 7 30 1 12 7 58 1 13 8 31 2 14 9 37 1 15 9 61 1 16 10 38 1 17 10 62 1 18 11 12 1 19 11 13 1 20 11 14 1 21 11 15 1 22 12 16 1 23 12 19 1 24 12 41 1 25 13 17 1 26 13 42 1 27 13 43 1 28 14 18 1 29 14 44 1 30 15 20 1 31 15 45 1 32 16 17 1 33 16 22 2 34 17 23 2 35 18 21 1 36 18 46 1 37 19 21 2 38 19 47 1 39 20 24 2 40 20 28 1 41 21 48 1 42 22 25 1 43 22 29 1 44 23 27 1 45 23 49 1 46 24 26 1 47 24 30 1 48 25 27 2 49 25 31 1 50 28 32 2 51 28 51 1 52 29 33 1 53 30 35 2 54 31 34 1 55 32 35 1 56 32 36 1 57 33 34 1 58 33 37 2 59 34 38 2 60 35 53 1 61 36 55 1 62 36 56 1 63 36 57 1 64 37 39 1 65 38 40 1 66 39 40 2 67 39 59 1 68 40 60 1 @SUBSTRUCTURE 1 noname 1