@MOLECULE 119025968 73 79 1 SMALL USER_CHARGES @ATOM 1 O1 -2.3027 -4.8512 -5.7361 O.3 1 noname -0.2585 2 O2 -2.9931 -5.5674 -2.9681 O.3 1 noname -0.3708 3 O3 -0.5645 -4.7817 -0.4530 O.3 1 noname -0.3896 4 O4 -1.8781 -5.9990 -8.4372 O.3 1 noname -0.2680 5 N1 1.1860 -1.0232 -4.5391 N.3 1 noname -0.3020 6 C1 -0.7979 -3.1137 -4.8634 C.3 1 noname 0.0587 7 C2 0.2224 -3.1625 -3.6476 C.3 1 noname 0.0172 8 C3 -2.0882 -3.9717 -4.5938 C.3 1 noname 0.1080 9 C4 -1.9132 -4.6650 -3.1791 C.3 1 noname 0.1190 10 C5 1.5212 -2.4499 -4.2127 C.3 1 noname 0.0234 11 C6 -0.5532 -2.5867 -2.3911 C.3 1 noname -0.0329 12 C7 -1.8162 -3.5019 -2.0870 C.3 1 noname 0.0237 13 C8 -1.1171 -1.6557 -5.3814 C.3 1 noname -0.0270 14 C9 -0.2261 -3.9037 -5.9390 C.2 1 noname -0.0142 15 C10 0.4614 -4.5928 -3.3147 C.2 1 noname -0.0685 16 C11 2.1464 -3.2106 -5.4696 C.3 1 noname 0.0166 17 C12 -0.6214 -5.3768 -3.1258 C.2 1 noname -0.0614 18 C13 0.1449 -0.7825 -5.5782 C.3 1 noname -0.0008 19 C14 -1.7234 -3.9779 -0.6179 C.3 1 noname 0.0684 20 C15 1.1497 -3.9427 -6.3131 C.2 1 noname -0.0549 21 C16 -1.2039 -4.7119 -6.5240 C.2 1 noname 0.0268 22 C17 -2.9668 -4.7979 -0.2680 C.3 1 noname -0.0200 23 C18 2.4080 -0.3054 -4.8981 C.3 1 noname -0.0130 24 C19 1.4658 -4.6999 -7.4876 C.2 1 noname -0.0633 25 C20 -1.6370 -2.7625 0.3075 C.3 1 noname -0.0357 26 C21 -0.9020 -5.3687 -7.7500 C.2 1 noname 0.0197 27 C22 0.4424 -5.3601 -8.2554 C.2 1 noname -0.0266 28 C23 -4.2201 -4.8535 -3.0026 C.3 1 noname 0.0369 29 C24 -2.8751 -5.2686 1.1849 C.3 1 noname 0.0069 30 C25 -4.0616 -6.0511 1.5188 C.2 1 noname -0.0578 31 C26 -2.4792 -5.0898 -9.3474 C.3 1 noname 0.0424 32 C27 -4.2040 -6.5883 2.7929 C.2 1 noname -0.0650 33 C28 -5.0488 -6.2589 0.5626 C.2 1 noname -0.0650 34 C29 -5.3336 -7.3333 3.1108 C.2 1 noname -0.0634 35 C30 -6.1785 -7.0039 0.8805 C.2 1 noname -0.0634 36 C31 -6.3208 -7.5411 2.1546 C.2 1 noname -0.0694 37 H1 -2.9750 -3.3354 -4.5319 H 1 noname 0.0652 38 H2 2.2801 -2.4126 -3.4251 H 1 noname 0.0479 39 H3 -0.8838 -1.5699 -2.6029 H 1 noname 0.0281 40 H4 0.0446 -2.5201 -1.4821 H 1 noname 0.0281 41 H5 -2.7295 -2.9038 -2.1230 H 1 noname 0.0366 42 H6 -1.7949 -1.1628 -4.6845 H 1 noname 0.0290 43 H7 -1.6790 -1.7091 -6.3139 H 1 noname 0.0290 44 H8 1.3790 -4.9556 -3.2348 H 1 noname 0.0580 45 H9 2.6942 -2.5002 -6.0887 H 1 noname 0.0332 46 H10 2.8764 -3.9537 -5.1484 H 1 noname 0.0332 47 H11 -0.5542 -6.3512 -2.9644 H 1 noname 0.0604 48 H12 -0.1373 0.2704 -5.5727 H 1 noname 0.0430 49 H13 0.5952 -1.0443 -6.5357 H 1 noname 0.0430 50 H14 -3.8564 -4.1809 -0.3945 H 1 noname 0.0299 51 H15 -3.0284 -5.6637 -0.9272 H 1 noname 0.0299 52 H16 2.1647 0.7303 -5.1351 H 1 noname 0.0394 53 H17 2.8657 -0.7790 -5.7666 H 1 noname 0.0394 54 H18 3.1047 -0.3324 -4.0603 H 1 noname 0.0394 55 H19 2.4382 -4.7728 -7.7866 H 1 noname 0.0626 56 H20 -2.5266 -2.1455 0.1809 H 1 noname 0.0260 57 H21 -1.5716 -3.0978 1.3425 H 1 noname 0.0260 58 H22 -0.7512 -2.1783 0.0582 H 1 noname 0.0260 59 H23 -0.5057 -5.0832 0.4776 H 1 noname 0.2108 60 H24 0.6677 -5.8130 -9.1411 H 1 noname 0.0651 61 H25 -5.0472 -5.5446 -2.8410 H 1 noname 0.0530 62 H26 -4.3332 -4.3723 -3.9741 H 1 noname 0.0530 63 H27 -4.2216 -4.0955 -2.2194 H 1 noname 0.0530 64 H28 -2.8135 -4.4027 1.8442 H 1 noname 0.0317 65 H29 -1.9855 -5.8856 1.3115 H 1 noname 0.0317 66 H30 -3.2674 -5.5987 -9.9022 H 1 noname 0.0535 67 H31 -2.9060 -4.2522 -8.7956 H 1 noname 0.0535 68 H32 -1.7256 -4.7204 -10.0429 H 1 noname 0.0535 69 H33 -3.4795 -6.4358 3.4945 H 1 noname 0.0625 70 H34 -4.9444 -5.8647 -0.3723 H 1 noname 0.0625 71 H35 -5.4381 -7.7275 4.0457 H 1 noname 0.0622 72 H36 -6.9029 -7.1563 0.1789 H 1 noname 0.0622 73 H37 -7.1498 -8.0877 2.3879 H 1 noname 0.0622 @BOND 1 1 8 1 2 1 21 1 3 9 2 1 4 2 28 1 5 19 3 1 6 3 59 1 7 4 26 1 8 4 31 1 9 5 10 1 10 5 18 1 11 5 23 1 12 6 7 1 13 6 8 1 14 6 13 1 15 6 14 1 16 7 10 1 17 7 11 1 18 7 15 1 19 8 9 1 20 8 37 1 21 9 12 1 22 9 17 1 23 10 16 1 24 10 38 1 25 11 12 1 26 11 39 1 27 11 40 1 28 12 19 1 29 12 41 1 30 13 18 1 31 13 42 1 32 13 43 1 33 14 20 2 34 14 21 1 35 15 17 2 36 15 44 1 37 16 20 1 38 16 45 1 39 16 46 1 40 17 47 1 41 18 48 1 42 18 49 1 43 19 22 1 44 19 25 1 45 20 24 1 46 21 26 2 47 22 29 1 48 22 50 1 49 22 51 1 50 23 52 1 51 23 53 1 52 23 54 1 53 24 27 2 54 24 55 1 55 25 56 1 56 25 57 1 57 25 58 1 58 26 27 1 59 27 60 1 60 28 61 1 61 28 62 1 62 28 63 1 63 29 30 1 64 29 64 1 65 29 65 1 66 30 32 2 67 30 33 1 68 31 66 1 69 31 67 1 70 31 68 1 71 32 34 1 72 32 69 1 73 33 35 2 74 33 70 1 75 34 36 2 76 34 71 1 77 35 36 1 78 35 72 1 79 36 73 1 @SUBSTRUCTURE 1 noname 1