@MOLECULE 121225227 68 69 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9041 1.1619 0.9003 O.3 1 noname -0.1999 2 O2 1.2453 -2.1480 1.5111 O.2 1 noname -0.2913 3 O3 -2.7057 0.1712 0.1314 O.2 1 noname -0.2485 4 O4 -1.9993 3.4133 1.5570 O.3 1 noname -0.3888 5 O5 -0.5163 -5.6081 -0.6727 O.2 1 noname -0.2864 6 O6 -3.5892 -3.6312 -1.2062 O.3 1 noname -0.3840 7 O7 0.9578 1.4490 -6.5937 O.3 1 noname -0.3886 8 N1 -0.4814 -3.4617 -0.5680 N.3 1 noname -0.0652 9 C1 -0.8717 -1.3026 0.7875 C.3 1 noname 0.1312 10 C2 1.1077 0.1924 1.8274 C.3 1 noname 0.0430 11 C3 0.0024 1.2959 1.9638 C.3 1 noname 0.0795 12 C4 0.5194 -1.1258 1.4314 C.2 1 noname 0.1492 13 C5 -0.8975 -2.1098 -0.6429 C.3 1 noname 0.0547 14 C6 -1.5769 0.0513 0.6637 C.2 1 noname 0.1490 15 C7 0.4546 2.7883 1.9376 C.3 1 noname 0.0045 16 C8 -1.7229 -2.0661 1.8680 C.3 1 noname -0.0412 17 C9 1.9225 0.0833 3.1420 C.3 1 noname -0.0530 18 C10 -0.6312 3.8521 1.4780 C.3 1 noname 0.0750 19 C11 -0.1137 -1.4404 -1.6765 C.2 1 noname -0.0599 20 C12 -0.4488 -1.2157 -2.9706 C.2 1 noname -0.0582 21 C13 -1.2172 -4.5761 -0.8264 C.2 1 noname 0.0539 22 C14 -0.3842 4.3734 0.1242 C.2 1 noname -0.0574 23 C15 -2.6592 -4.7285 -1.2398 C.3 1 noname 0.1244 24 C16 -1.6896 -1.7465 -3.5889 C.3 1 noname -0.0400 25 C17 0.3797 -0.4373 -3.7387 C.2 1 noname -0.0577 26 C18 -0.2881 3.5847 -0.9696 C.2 1 noname -0.0590 27 C19 0.0187 0.3808 -4.7327 C.2 1 noname -0.0571 28 C20 -2.7178 -5.4897 -2.5923 C.3 1 noname -0.0304 29 C21 -0.0141 3.8669 -2.3009 C.2 1 noname -0.0636 30 C22 0.9128 1.4340 -5.1788 C.3 1 noname 0.0760 31 C23 0.4848 2.8151 -4.5931 C.3 1 noname -0.0046 32 C24 0.3006 2.8386 -3.1289 C.2 1 noname -0.0707 33 C25 -0.0947 5.2221 -2.8127 C.3 1 noname -0.0401 34 H1 1.7977 0.4591 1.0207 H 1 noname 0.0407 35 H2 -0.5732 1.1143 2.8801 H 1 noname 0.0618 36 H3 -1.9544 -2.0565 -0.8523 H 1 noname 0.0530 37 H4 0.7818 3.0318 2.9505 H 1 noname 0.0323 38 H5 1.3458 2.8633 1.3030 H 1 noname 0.0323 39 H6 -2.7476 -2.2176 1.5324 H 1 noname 0.0246 40 H7 -1.7736 -1.5151 2.8099 H 1 noname 0.0246 41 H8 -1.3132 -3.0483 2.0973 H 1 noname 0.0246 42 H9 2.7039 -0.6742 3.0638 H 1 noname 0.0238 43 H10 1.2627 -0.1783 3.9709 H 1 noname 0.0238 44 H11 2.4050 1.0355 3.3585 H 1 noname 0.0238 45 H12 -0.5759 4.6935 2.1743 H 1 noname 0.0646 46 H13 0.7780 -1.1029 -1.3374 H 1 noname 0.0595 47 H14 0.4455 -3.6041 -0.3087 H 1 noname 0.1317 48 H15 -0.2653 5.3548 0.0251 H 1 noname 0.0603 49 H16 -2.1478 3.1564 2.4917 H 1 noname 0.2108 50 H17 -3.0837 -5.3867 -0.4684 H 1 noname 0.0695 51 H18 -2.3422 -0.9361 -3.9061 H 1 noname 0.0279 52 H19 -2.2672 -2.3311 -2.9022 H 1 noname 0.0279 53 H20 -1.4551 -2.4277 -4.4042 H 1 noname 0.0279 54 H21 1.3590 -0.4211 -3.4574 H 1 noname 0.0622 55 H22 -0.4291 2.6316 -0.7846 H 1 noname 0.0622 56 H23 -0.9094 0.3561 -5.1170 H 1 noname 0.0603 57 H24 -2.0751 -6.3830 -2.5664 H 1 noname 0.0262 58 H25 -3.7342 -5.8438 -2.7657 H 1 noname 0.0262 59 H26 -2.3947 -4.8657 -3.4346 H 1 noname 0.0262 60 H27 1.9343 1.2186 -4.8485 H 1 noname 0.0648 61 H28 -0.4683 3.0991 -5.0618 H 1 noname 0.0339 62 H29 1.2661 3.5332 -4.8643 H 1 noname 0.0339 63 H30 0.3958 1.9515 -2.6940 H 1 noname 0.0579 64 H31 -3.4206 -3.0525 -1.9488 H 1 noname 0.2111 65 H32 -1.1076 5.6016 -2.6782 H 1 noname 0.0279 66 H33 0.1567 5.2255 -3.8733 H 1 noname 0.0279 67 H34 0.6063 5.8573 -2.2712 H 1 noname 0.0279 68 H35 1.5615 2.1603 -6.8938 H 1 noname 0.2108 @BOND 1 1 11 1 2 1 14 1 3 2 12 2 4 3 14 2 5 18 4 1 6 4 49 1 7 5 21 2 8 23 6 1 9 6 64 1 10 30 7 1 11 7 68 1 12 13 8 1 13 8 21 1 14 8 47 1 15 9 12 1 16 9 13 1 17 9 14 1 18 9 16 1 19 10 11 1 20 10 12 1 21 10 17 1 22 10 34 1 23 11 15 1 24 11 35 1 25 13 19 1 26 13 36 1 27 15 18 1 28 15 37 1 29 15 38 1 30 16 39 1 31 16 40 1 32 16 41 1 33 17 42 1 34 17 43 1 35 17 44 1 36 18 22 1 37 18 45 1 38 19 20 2 39 19 46 1 40 20 24 1 41 20 25 1 42 21 23 1 43 22 26 2 44 22 48 1 45 23 28 1 46 23 50 1 47 24 51 1 48 24 52 1 49 24 53 1 50 25 27 2 51 25 54 1 52 26 29 1 53 26 55 1 54 27 30 1 55 27 56 1 56 28 57 1 57 28 58 1 58 28 59 1 59 29 32 2 60 29 33 1 61 30 31 1 62 30 60 1 63 31 32 1 64 31 61 1 65 31 62 1 66 32 63 1 67 33 65 1 68 33 66 1 69 33 67 1 @SUBSTRUCTURE 1 noname 1