@MOLECULE 119026103 61 67 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 -0.2773 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 -0.2936 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 -0.2893 9 O9 -7.4112 3.9430 -1.1777 O.3 1 noname -0.2775 10 C1 0.3556 0.5150 0.4656 C.3 1 noname 0.0446 11 C2 -1.2030 0.2086 0.5562 C.3 1 noname 0.0143 12 C3 0.4760 1.6279 -0.6308 C.3 1 noname -0.0154 13 C4 1.1393 -0.7911 0.0218 C.3 1 noname 0.0932 14 C5 0.8978 1.1376 1.8289 C.3 1 noname 0.1029 15 C6 -1.8091 1.1355 -0.4228 C.2 1 noname -0.0068 16 C7 -0.8759 1.9719 -1.0369 C.2 1 noname -0.0092 17 C8 0.5363 -2.0719 0.6814 C.3 1 noname 0.0988 18 C9 -1.6378 -1.1554 0.2729 C.2 1 noname -0.0703 19 C10 2.1444 1.9267 1.9019 C.2 1 noname 0.0175 20 C11 -0.8418 -2.2257 0.3077 C.2 1 noname -0.0641 21 C12 -3.1751 1.2595 -0.7460 C.2 1 noname 0.0372 22 C13 -1.2349 2.9981 -1.9538 C.2 1 noname 0.0024 23 C14 3.1419 1.1883 2.5589 C.2 1 noname 0.0219 24 C15 -3.5824 2.3001 -1.6692 C.2 1 noname 0.0474 25 C16 2.5968 -0.0976 2.9352 C.2 1 noname 0.1007 26 C17 -2.6141 3.1553 -2.2575 C.2 1 noname 0.0497 27 C18 2.3068 3.3287 1.6531 C.2 1 noname -0.0490 28 C19 -4.1660 0.3888 -0.0691 C.2 1 noname 0.0836 29 C20 4.3804 1.7569 2.9783 C.2 1 noname 0.0488 30 C21 -5.0438 2.5161 -1.9057 C.2 1 noname 0.0963 31 C22 3.5134 3.9315 2.1106 C.2 1 noname -0.0222 32 C23 -5.3788 1.1532 0.2330 C.2 1 noname 0.0288 33 C24 -5.8358 2.1870 -0.6743 C.2 1 noname 0.0449 34 C25 4.5324 3.1573 2.7534 C.2 1 noname -0.0212 35 C26 3.7151 5.3650 1.9208 C.3 1 noname 0.0039 36 C27 -6.1399 0.7741 1.3771 C.2 1 noname -0.0209 37 C28 -7.0295 2.9113 -0.3952 C.2 1 noname 0.0473 38 C29 -7.3860 1.4362 1.5959 C.2 1 noname -0.0232 39 C30 -7.8185 2.5171 0.7403 C.2 1 noname -0.0042 40 H1 -1.6250 0.4523 1.5396 H 1 noname 0.0404 41 H2 0.9622 2.5058 -0.2055 H 1 noname 0.0324 42 H3 1.0321 1.3158 -1.5149 H 1 noname 0.0324 43 H4 2.1875 -0.7067 0.2940 H 1 noname 0.0638 44 H5 0.1253 1.7978 2.2374 H 1 noname 0.0669 45 H6 0.5661 -2.0050 1.7691 H 1 noname 0.0673 46 H7 -2.5893 -1.2963 0.0387 H 1 noname 0.0580 47 H8 -1.1988 -3.1200 0.0774 H 1 noname 0.0600 48 H9 -0.5283 3.5992 -2.3778 H 1 noname 0.0653 49 H10 1.6340 -1.8358 -1.5949 H 1 noname 0.2106 50 H11 1.5904 3.8706 1.1699 H 1 noname 0.0629 51 H12 2.1817 -3.1627 0.5967 H 1 noname 0.2110 52 H13 5.3892 3.6193 3.0584 H 1 noname 0.0653 53 H14 -2.2215 4.6209 -3.4249 H 1 noname 0.2182 54 H15 2.9272 5.9141 2.4364 H 1 noname 0.0279 55 H16 3.6840 5.5985 0.8565 H 1 noname 0.0279 56 H17 4.6845 5.6525 2.3277 H 1 noname 0.0279 57 H18 -5.8057 0.0542 2.0178 H 1 noname 0.0630 58 H19 6.1165 1.5875 3.7670 H 1 noname 0.2182 59 H20 -7.9813 1.1408 2.3697 H 1 noname 0.0623 60 H21 -8.6910 3.0048 0.9435 H 1 noname 0.0650 61 H22 -8.2496 4.3188 -0.8369 H 1 noname 0.2182 @BOND 1 1 14 1 2 1 25 1 3 13 2 1 4 2 49 1 5 17 3 1 6 3 51 1 7 4 26 1 8 4 53 1 9 5 25 2 10 6 28 2 11 7 29 1 12 7 58 1 13 8 30 2 14 9 37 1 15 9 61 1 16 10 11 1 17 10 12 1 18 10 13 1 19 10 14 1 20 11 15 1 21 11 18 1 22 11 40 1 23 12 16 1 24 12 41 1 25 12 42 1 26 13 17 1 27 13 43 1 28 14 19 1 29 14 44 1 30 15 16 1 31 15 21 2 32 16 22 2 33 17 20 1 34 17 45 1 35 18 20 2 36 18 46 1 37 19 23 2 38 19 27 1 39 20 47 1 40 21 24 1 41 21 28 1 42 22 26 1 43 22 48 1 44 23 25 1 45 23 29 1 46 24 26 2 47 24 30 1 48 27 31 2 49 27 50 1 50 28 32 1 51 29 34 2 52 30 33 1 53 31 34 1 54 31 35 1 55 32 33 2 56 32 36 1 57 33 37 1 58 34 52 1 59 35 54 1 60 35 55 1 61 35 56 1 62 36 38 2 63 36 57 1 64 37 39 2 65 38 39 1 66 38 59 1 67 39 60 1 @SUBSTRUCTURE 1 noname 1