@MOLECULE 119025855 70 69 1 SMALL USER_CHARGES @ATOM 1 O1 3.1538 -4.6231 -1.8488 O.3 1 noname -0.2051 2 O2 3.2298 -2.5508 -0.9698 O.2 1 noname -0.2540 3 O3 5.2550 -7.1630 -0.2878 O.3 1 noname -0.3881 4 O4 5.6732 -7.7397 -3.0116 O.3 1 noname -0.2060 5 O5 6.7847 -9.0017 -4.5097 O.2 1 noname -0.2552 6 C1 -0.7302 0.1904 -2.2091 C.3 1 noname -0.0533 7 C2 -9.7898 2.3672 -3.6201 C.3 1 noname -0.0533 8 C3 -2.0691 0.5509 -2.8560 C.3 1 noname -0.0530 9 C4 -8.4234 2.4947 -4.2966 C.3 1 noname -0.0530 10 C5 -10.7217 1.5373 -4.5054 C.3 1 noname -0.0533 11 C6 -0.3607 -1.2497 -2.5701 C.3 1 noname -0.0528 12 C7 -2.4386 1.9910 -2.4951 C.3 1 noname -0.0498 13 C8 -7.4915 3.3247 -3.4113 C.3 1 noname -0.0498 14 C9 -12.0881 1.4098 -3.8289 C.3 1 noname -0.0535 15 C10 0.9782 -1.6101 -1.9232 C.3 1 noname -0.0439 16 C11 -3.7774 2.3514 -3.1420 C.3 1 noname -0.0350 17 C12 -6.1251 3.4522 -4.0877 C.3 1 noname -0.0350 18 C13 -13.0199 0.5798 -4.7142 C.3 1 noname -0.0561 19 C14 -4.1228 3.6975 -2.8046 C.2 1 noname -0.0885 20 C15 1.3477 -3.0503 -2.2842 C.3 1 noname 0.0337 21 C16 -5.2541 4.2279 -3.2603 C.2 1 noname -0.0885 22 C17 -14.3863 0.4523 -4.0377 C.3 1 noname -0.0654 23 C18 2.6253 -3.3942 -1.6668 C.2 1 noname 0.1406 24 C19 3.9713 -5.2006 -0.8416 C.3 1 noname 0.0847 25 C20 4.4375 -6.5855 -1.2950 C.3 1 noname 0.1020 26 C21 5.2406 -6.4543 -2.5907 C.3 1 noname 0.0846 27 C22 6.4039 -7.8702 -4.1392 C.2 1 noname 0.1390 28 C23 6.7492 -6.6898 -4.9261 C.3 1 noname 0.0220 29 H1 -0.8131 0.2838 -1.1263 H 1 noname 0.0266 30 H2 0.0432 0.8664 -2.5739 H 1 noname 0.0266 31 H3 -10.2165 3.3594 -3.4732 H 1 noname 0.0266 32 H4 -9.6727 1.8755 -2.6544 H 1 noname 0.0266 33 H5 -2.8425 -0.1250 -2.4913 H 1 noname 0.0267 34 H6 -1.9862 0.4576 -3.9389 H 1 noname 0.0267 35 H7 -8.5405 2.9865 -5.2622 H 1 noname 0.0267 36 H8 -7.9967 1.5025 -4.4435 H 1 noname 0.0267 37 H9 -10.8388 2.0290 -5.4711 H 1 noname 0.0266 38 H10 -10.2950 0.5451 -4.6523 H 1 noname 0.0266 39 H11 -1.1341 -1.9256 -2.2053 H 1 noname 0.0267 40 H12 -0.2778 -1.3430 -3.6529 H 1 noname 0.0267 41 H13 -2.5215 2.0843 -1.4122 H 1 noname 0.0270 42 H14 -1.6652 2.6669 -2.8598 H 1 noname 0.0270 43 H15 -7.9182 4.3169 -3.2644 H 1 noname 0.0270 44 H16 -7.3744 2.8329 -2.4456 H 1 noname 0.0270 45 H17 -12.5148 2.4020 -3.6820 H 1 noname 0.0266 46 H18 -11.9709 0.9180 -2.8632 H 1 noname 0.0266 47 H19 0.8953 -1.5168 -0.8404 H 1 noname 0.0272 48 H20 1.7516 -0.9342 -2.2880 H 1 noname 0.0272 49 H21 -4.5509 1.6755 -2.7772 H 1 noname 0.0309 50 H22 -3.6946 2.2581 -4.2248 H 1 noname 0.0309 51 H23 -6.2422 3.9439 -5.0534 H 1 noname 0.0309 52 H24 -5.6984 2.4600 -4.2346 H 1 noname 0.0309 53 H25 -13.1371 1.0716 -5.6799 H 1 noname 0.0264 54 H26 -12.5932 -0.4124 -4.8611 H 1 noname 0.0264 55 H27 0.5743 -3.7262 -1.9194 H 1 noname 0.0372 56 H28 1.4306 -3.1436 -3.3670 H 1 noname 0.0372 57 H29 -3.5199 4.2345 -2.2318 H 1 noname 0.0572 58 H30 -5.4933 5.1598 -3.0268 H 1 noname 0.0572 59 H31 -15.0502 -0.1390 -4.6684 H 1 noname 0.0230 60 H32 -14.8130 1.4445 -3.8908 H 1 noname 0.0230 61 H33 -14.2692 -0.0395 -3.0721 H 1 noname 0.0230 62 H34 3.3991 -5.2940 0.0815 H 1 noname 0.0601 63 H35 4.8389 -4.5639 -0.6684 H 1 noname 0.0601 64 H36 3.5699 -7.2222 -1.4682 H 1 noname 0.0649 65 H37 4.6130 -6.0110 -3.3638 H 1 noname 0.0601 66 H38 6.1081 -5.8176 -2.4175 H 1 noname 0.0601 67 H39 4.7406 -7.2471 0.5421 H 1 noname 0.2106 68 H40 6.3385 -6.7900 -5.9308 H 1 noname 0.0336 69 H41 6.3332 -5.8017 -4.4504 H 1 noname 0.0336 70 H42 7.8336 -6.5966 -4.9844 H 1 noname 0.0336 @BOND 1 1 23 1 2 1 24 1 3 2 23 2 4 25 3 1 5 3 67 1 6 4 26 1 7 4 27 1 8 5 27 2 9 6 8 1 10 6 11 1 11 6 29 1 12 6 30 1 13 7 9 1 14 7 10 1 15 7 31 1 16 7 32 1 17 8 12 1 18 8 33 1 19 8 34 1 20 9 13 1 21 9 35 1 22 9 36 1 23 10 14 1 24 10 37 1 25 10 38 1 26 11 15 1 27 11 39 1 28 11 40 1 29 12 16 1 30 12 41 1 31 12 42 1 32 13 17 1 33 13 43 1 34 13 44 1 35 14 18 1 36 14 45 1 37 14 46 1 38 15 20 1 39 15 47 1 40 15 48 1 41 16 19 1 42 16 49 1 43 16 50 1 44 17 21 1 45 17 51 1 46 17 52 1 47 18 22 1 48 18 53 1 49 18 54 1 50 19 21 2 51 19 57 1 52 20 23 1 53 20 55 1 54 20 56 1 55 21 58 1 56 22 59 1 57 22 60 1 58 22 61 1 59 24 25 1 60 24 62 1 61 24 63 1 62 25 26 1 63 25 64 1 64 26 65 1 65 26 66 1 66 27 28 1 67 28 68 1 68 28 69 1 69 28 70 1 @SUBSTRUCTURE 1 noname 1