@MOLECULE 174297 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 4.9674 3.4551 -1.0033 O.3 1 noname -0.3783 2 C1 3.9302 3.7517 -0.0258 C.3 1 noname 0.0625 3 C2 4.5457 2.7597 -2.2183 C.3 1 noname 0.0600 4 C3 3.1811 2.4483 0.4009 C.3 1 noname 0.0380 5 C4 3.4838 1.6436 -1.9811 C.3 1 noname 0.0299 6 N1 3.4555 1.3582 -0.5621 N.3 1 noname -0.0528 7 C5 3.5473 2.2457 1.8900 C.3 1 noname -0.0468 8 C6 3.7557 0.0703 -0.2180 C.2 1 noname 0.0954 9 N2 4.8405 -0.5784 -0.7219 N.2 1 noname -0.2298 10 N3 2.9615 -0.5915 0.6546 N.2 1 noname -0.2365 11 C7 5.1607 -1.8161 -0.3065 C.2 1 noname 0.0525 12 C8 3.1795 -1.8516 1.0746 C.2 1 noname 0.0573 13 N4 6.2694 -2.4228 -0.7993 N.2 1 noname -0.1985 14 C9 4.3583 -2.5083 0.6478 C.2 1 noname -0.0072 15 N5 2.2459 -2.3370 1.9455 N.3 1 noname -0.0852 16 C10 6.6766 -3.6696 -0.3809 C.2 1 noname 0.0320 17 C11 4.7428 -3.7751 1.1330 C.2 1 noname -0.0122 18 C12 2.3959 -2.3283 3.4123 C.3 1 noname 0.0365 19 C13 1.0151 -2.7778 1.3301 C.3 1 noname 0.0284 20 C14 7.8636 -4.2388 -0.9493 C.2 1 noname 0.0131 21 C15 5.9134 -4.3651 0.6220 C.2 1 noname -0.0049 22 C16 1.0478 -1.9986 4.1424 C.3 1 noname 0.0625 23 C17 3.4751 -1.3990 4.0141 C.3 1 noname -0.0469 24 C18 -0.1812 -1.9945 1.9425 C.3 1 noname 0.0599 25 C19 8.9326 -3.3914 -1.3848 C.2 1 noname 0.0074 26 C20 8.0442 -5.6598 -1.1122 C.2 1 noname 0.0128 27 O2 -0.0021 -1.4549 3.2891 O.3 1 noname -0.3783 28 N6 10.0484 -3.9866 -1.9143 N.2 1 noname -0.2382 29 C21 9.2003 -6.2695 -1.6484 C.2 1 noname 0.0413 30 C22 10.2062 -5.3447 -2.0471 C.2 1 noname 0.0316 31 O3 9.3383 -7.6068 -1.7714 O.3 1 noname -0.2684 32 C23 9.9247 -8.1328 -0.5899 C.3 1 noname 0.0424 33 H1 4.4603 4.1312 0.8477 H 1 noname 0.0582 34 H2 3.2170 4.3882 -0.5496 H 1 noname 0.0582 35 H3 4.0672 3.5310 -2.8220 H 1 noname 0.0580 36 H4 5.4492 2.2679 -2.5788 H 1 noname 0.0580 37 H5 2.0939 2.4399 0.3233 H 1 noname 0.0493 38 H6 2.5010 2.0473 -2.2245 H 1 noname 0.0459 39 H7 3.8323 0.7300 -2.4629 H 1 noname 0.0459 40 H8 3.6011 1.1793 2.1091 H 1 noname 0.0247 41 H9 4.5136 2.7076 2.0927 H 1 noname 0.0247 42 H10 2.7851 2.7076 2.5177 H 1 noname 0.0247 43 H11 4.1471 -4.2881 1.8880 H 1 noname 0.0632 44 H12 2.7402 -3.3565 3.5232 H 1 noname 0.0492 45 H13 1.0987 -2.4986 0.2798 H 1 noname 0.0459 46 H14 0.9097 -3.8263 1.6086 H 1 noname 0.0459 47 H15 6.2227 -5.3413 0.9955 H 1 noname 0.0645 48 H16 0.6384 -2.9446 4.4970 H 1 noname 0.0582 49 H17 1.2571 -1.1962 4.8498 H 1 noname 0.0582 50 H18 3.4256 -1.4416 5.1021 H 1 noname 0.0247 51 H19 4.4610 -1.7245 3.6822 H 1 noname 0.0247 52 H20 3.2995 -0.3757 3.6822 H 1 noname 0.0247 53 H21 -0.3187 -1.1084 1.3228 H 1 noname 0.0580 54 H22 -0.9938 -2.7122 2.0552 H 1 noname 0.0580 55 H23 8.8974 -2.3043 -1.3139 H 1 noname 0.0846 56 H24 7.2401 -6.3283 -0.8045 H 1 noname 0.0658 57 H25 11.1452 -5.6943 -2.4761 H 1 noname 0.0867 58 H26 9.9055 -9.2219 -0.6285 H 1 noname 0.0535 59 H27 10.9565 -7.7901 -0.5127 H 1 noname 0.0535 60 H28 9.3621 -7.7901 0.2785 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 31 1 35 29 30 1 36 31 32 1 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 30 57 1 62 32 58 1 63 32 59 1 64 32 60 1 @SUBSTRUCTURE 1 noname 1