@MOLECULE 130679 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 6.6911 4.3669 -1.6139 O.2 1 noname -0.2892 2 C1 5.6425 4.7394 -1.0445 C.2 1 noname 0.0513 3 N1 4.5367 3.9860 -1.1171 N.3 1 noname -0.0628 4 C2 5.6225 5.9953 -0.3003 C.3 1 noname 0.0814 5 C3 3.2863 4.4464 -0.4287 C.3 1 noname 0.0191 6 C4 4.5730 2.6986 -1.8852 C.3 1 noname 0.0191 7 N2 6.6087 5.9389 0.7775 N.3 1 noname -0.3201 8 C5 4.2296 6.2140 0.2938 C.3 1 noname -0.0233 9 C6 2.2470 3.3297 -0.0824 C.3 1 noname 0.0179 10 C7 3.2151 1.9470 -1.9790 C.3 1 noname 0.0179 11 C8 4.2087 7.5302 1.0736 C.3 1 noname -0.0608 12 C9 3.1976 6.2730 -0.8341 C.3 1 noname -0.0608 13 N3 2.5565 2.0511 -0.6938 N.3 1 noname -0.0894 14 C10 2.4123 0.8958 -0.0049 C.2 1 noname 0.0495 15 N4 3.5731 0.4572 0.5457 N.2 1 noname -0.2421 16 C11 1.2424 0.0934 0.0928 C.2 1 noname 0.0117 17 C12 3.6701 -0.7320 1.1519 C.2 1 noname 0.0591 18 N5 1.3585 -1.1044 0.7257 N.2 1 noname -0.2344 19 C13 2.5157 -1.5720 1.2590 C.2 1 noname 0.0171 20 C14 4.9103 -1.1342 1.6484 C.2 1 noname 0.0069 21 C15 2.5354 -2.8379 1.8834 C.2 1 noname -0.0091 22 C16 5.0068 -2.4151 2.2888 C.2 1 noname -0.0269 23 C17 3.7972 -3.2216 2.3871 C.2 1 noname -0.0360 24 C18 6.2780 -2.8772 2.8179 C.2 1 noname -0.0205 25 C19 6.3517 -4.1584 3.4606 C.2 1 noname 0.0109 26 C20 7.4820 -2.0791 2.7169 C.2 1 noname -0.0264 27 C21 7.5979 -4.5666 3.9588 C.2 1 noname 0.0438 28 C22 8.7443 -2.4645 3.2079 C.2 1 noname 0.0022 29 N6 7.9133 -5.7029 4.5890 N.2 1 noname -0.2007 30 C23 8.7181 -3.7354 3.8220 C.2 1 noname 0.0272 31 C24 9.2368 -5.5860 4.8497 C.2 1 noname 0.1318 32 O2 9.7307 -4.4020 4.3903 O.3 1 noname -0.3546 33 N7 9.9678 -6.5161 5.4791 N.3 1 noname -0.0643 34 H1 5.9062 6.7979 -0.9811 H 1 noname 0.0562 35 H2 3.6306 4.8482 0.5243 H 1 noname 0.0449 36 H3 2.8005 5.1008 -1.1524 H 1 noname 0.0449 37 H4 4.8325 2.9883 -2.9034 H 1 noname 0.0449 38 H5 5.2408 2.0524 -1.3155 H 1 noname 0.0449 39 H6 7.5947 5.9194 0.5593 H 1 noname 0.1191 40 H7 6.3041 5.9194 1.7402 H 1 noname 0.1191 41 H8 3.9875 5.3901 0.9651 H 1 noname 0.0318 42 H9 2.3142 3.1437 0.9895 H 1 noname 0.0448 43 H10 1.2953 3.6219 -0.5262 H 1 noname 0.0448 44 H11 2.5779 2.4797 -2.6848 H 1 noname 0.0448 45 H12 3.4210 0.8864 -2.1237 H 1 noname 0.0448 46 H13 4.2121 7.3190 2.1430 H 1 noname 0.0234 47 H14 5.0894 8.1188 0.8168 H 1 noname 0.0234 48 H15 3.3097 8.0904 0.8168 H 1 noname 0.0234 49 H16 2.9257 5.2602 -1.1312 H 1 noname 0.0234 50 H17 2.3093 6.8005 -0.4865 H 1 noname 0.0234 51 H18 3.6224 6.8005 -1.6881 H 1 noname 0.0234 52 H19 0.2744 0.3911 -0.3101 H 1 noname 0.0873 53 H20 5.7703 -0.4734 1.5401 H 1 noname 0.0652 54 H21 1.6494 -3.4670 1.9694 H 1 noname 0.0646 55 H22 3.8399 -4.1936 2.8787 H 1 noname 0.0629 56 H23 5.4816 -4.8062 3.5677 H 1 noname 0.0652 57 H24 7.4340 -1.1052 2.2297 H 1 noname 0.0630 58 H25 9.6398 -1.8490 3.1223 H 1 noname 0.0651 59 H26 9.5555 -7.4071 5.7163 H 1 noname 0.1278 60 H27 10.9310 -6.3262 5.7163 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 10 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 19 1 22 19 21 2 23 20 22 1 24 21 23 1 25 22 24 1 26 22 23 2 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 1 32 27 30 2 33 28 30 1 34 29 31 2 35 30 32 1 36 31 33 1 37 31 32 1 38 4 34 1 39 5 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 7 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 11 46 1 51 11 47 1 52 11 48 1 53 12 49 1 54 12 50 1 55 12 51 1 56 16 52 1 57 20 53 1 58 21 54 1 59 23 55 1 60 25 56 1 61 26 57 1 62 28 58 1 63 33 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1