@MOLECULE 60202647 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 6.4118 -7.8752 -3.8563 O.2 1 noname -0.2860 2 O2 8.3799 -5.9040 -4.4047 O.3 1 noname -0.3870 3 N1 3.3338 -2.0916 2.1074 N.3 1 noname 0.0098 4 N2 5.1133 -3.6753 2.6567 N.2 1 noname -0.2203 5 N3 -0.2379 -1.3376 2.6000 N.2 1 noname -0.2549 6 N4 4.4429 -5.5065 4.0150 N.2 1 noname -0.2538 7 N5 7.8222 -8.4096 -2.1954 N.3 1 noname -0.0583 8 N6 6.5699 -5.4720 3.0003 N.3 1 noname 0.0571 9 N7 7.8462 -6.9732 1.6247 N.2 1 noname -0.2449 10 C1 4.0177 -1.1746 1.2187 C.3 1 noname -0.0386 11 C2 6.3138 -1.8491 -0.6291 C.3 1 noname -0.0441 12 C3 3.7731 -1.7029 -0.2365 C.3 1 noname -0.0338 13 C4 5.4878 -0.8233 1.6446 C.3 1 noname -0.0338 14 C5 6.4988 -0.7472 0.4670 C.3 1 noname -0.0489 15 C6 4.9432 -2.5824 -0.7363 C.3 1 noname -0.0489 16 C7 7.3975 -2.9157 -0.4340 C.3 1 noname -0.0625 17 C8 2.0165 -2.0460 2.4446 C.2 1 noname 0.0170 18 C9 3.8403 -3.2114 2.6915 C.2 1 noname 0.0818 19 C10 1.6580 -3.1832 3.2131 C.2 1 noname -0.0103 20 C11 2.8285 -3.9026 3.3757 C.2 1 noname -0.0194 21 C12 1.0259 -1.0781 2.1282 C.2 1 noname 0.0021 22 C13 0.3341 -3.4345 3.6883 C.2 1 noname -0.0100 23 C14 3.1493 -5.0904 4.0771 C.2 1 noname 0.0204 24 C15 5.4058 -4.8321 3.3124 C.2 1 noname 0.0874 25 C16 -0.6144 -2.4395 3.3387 C.2 1 noname -0.0243 26 C17 9.2598 -8.3485 -0.0075 C.3 1 noname 0.0033 27 C18 9.2212 -8.4337 -1.5799 C.3 1 noname 0.0118 28 C19 6.7517 -9.0319 -1.3597 C.3 1 noname 0.0327 29 C20 6.7580 -8.1707 -0.1607 C.2 1 noname -0.0310 30 C21 7.9500 -7.8660 0.5558 C.2 1 noname 0.0109 31 C22 6.6619 -6.3509 1.9346 C.2 1 noname 0.0305 32 C23 5.5564 -7.5115 0.0753 C.2 1 noname -0.0324 33 C24 5.5114 -6.5793 1.1125 C.2 1 noname -0.0188 34 C25 7.5742 -7.8699 -3.3966 C.2 1 noname 0.0562 35 C26 8.6617 -7.2755 -4.1684 C.3 1 noname 0.1169 36 H1 3.5187 -0.2055 1.2659 H 1 noname 0.0509 37 H2 6.4908 -1.3726 -1.5938 H 1 noname 0.0300 38 H3 5.4925 0.1210 2.1891 H 1 noname 0.0286 39 H4 5.8228 -1.6464 2.2758 H 1 noname 0.0286 40 H5 2.8483 -2.2792 -0.2632 H 1 noname 0.0286 41 H6 3.7315 -0.8301 -0.8881 H 1 noname 0.0286 42 H7 6.4443 0.2382 0.0043 H 1 noname 0.0270 43 H8 7.5144 -0.7964 0.8598 H 1 noname 0.0270 44 H9 4.7650 -2.8698 -1.7725 H 1 noname 0.0270 45 H10 4.9762 -3.4607 -0.0917 H 1 noname 0.0270 46 H11 7.2833 -3.6922 -1.1903 H 1 noname 0.0233 47 H12 7.2985 -3.3570 0.5577 H 1 noname 0.0233 48 H13 8.3811 -2.4561 -0.5306 H 1 noname 0.0233 49 H14 1.2399 -0.2421 1.5844 H 1 noname 0.0859 50 H15 0.0911 -4.2614 4.2339 H 1 noname 0.0646 51 H16 2.4452 -5.6082 4.6029 H 1 noname 0.0848 52 H17 -1.5847 -2.5400 3.6367 H 1 noname 0.0839 53 H18 9.4925 -9.3307 0.4039 H 1 noname 0.0345 54 H19 10.0831 -7.7304 0.3506 H 1 noname 0.0345 55 H20 9.7472 -9.3301 -1.9082 H 1 noname 0.0439 56 H21 9.7588 -7.5952 -2.0225 H 1 noname 0.0439 57 H22 5.7927 -8.9385 -1.8691 H 1 noname 0.0486 58 H23 7.0815 -10.0288 -1.0672 H 1 noname 0.0486 59 H24 7.2908 -4.8250 2.9490 H 1 noname 0.1388 60 H25 4.7318 -7.7041 -0.4933 H 1 noname 0.0627 61 H26 4.6530 -6.0566 1.2865 H 1 noname 0.0656 62 H27 8.7578 -7.7961 -5.1212 H 1 noname 0.0661 63 H28 9.5939 -7.3641 -3.6105 H 1 noname 0.0661 64 H29 9.1099 -5.5050 -4.9227 H 1 noname 0.2107 @BOND 1 1 34 2 2 2 35 1 3 2 64 1 4 3 10 1 5 3 17 1 6 3 18 1 7 4 18 2 8 4 24 1 9 5 21 2 10 5 25 1 11 6 23 1 12 6 24 2 13 7 27 1 14 7 28 1 15 7 34 1 16 8 24 1 17 8 31 1 18 8 59 1 19 9 30 1 20 9 31 2 21 10 12 1 22 10 13 1 23 10 36 1 24 11 14 1 25 11 15 1 26 11 16 1 27 11 37 1 28 12 15 1 29 12 40 1 30 12 41 1 31 13 14 1 32 13 38 1 33 13 39 1 34 14 42 1 35 14 43 1 36 15 44 1 37 15 45 1 38 16 46 1 39 16 47 1 40 16 48 1 41 17 19 2 42 17 21 1 43 18 20 1 44 19 20 1 45 19 22 1 46 20 23 2 47 21 49 1 48 22 25 2 49 22 50 1 50 23 51 1 51 25 52 1 52 26 27 1 53 26 30 1 54 26 53 1 55 26 54 1 56 27 55 1 57 27 56 1 58 28 29 1 59 28 57 1 60 28 58 1 61 29 30 2 62 29 32 1 63 31 33 1 64 32 33 2 65 32 60 1 66 33 61 1 67 34 35 1 68 35 62 1 69 35 63 1 @SUBSTRUCTURE 1 noname 1