@MOLECULE 50303288 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 2.8486 4.4015 -9.8095 O.2 1 noname -0.2544 2 C1 1.6194 4.6258 -9.8439 C.2 1 noname 0.1200 3 N1 0.8648 4.3902 -8.7619 N.3 1 noname -0.1235 4 N2 1.0563 5.1018 -10.9627 N.3 1 noname -0.1265 5 C2 1.4279 3.9142 -7.6430 C.2 1 noname -0.0033 6 C3 1.8109 5.3374 -12.0447 C.2 1 noname -0.0215 7 C4 2.7482 4.2277 -7.3417 C.2 1 noname -0.0218 8 C5 0.6918 3.1069 -6.7837 C.2 1 noname -0.0218 9 C6 1.2267 5.8312 -13.2053 C.2 1 noname -0.0346 10 C7 3.1778 5.0879 -12.0065 C.2 1 noname -0.0346 11 C8 3.3323 3.7339 -6.1811 C.2 1 noname -0.0118 12 C9 1.2760 2.6131 -5.6230 C.2 1 noname -0.0118 13 C10 2.0095 6.0755 -14.3277 C.2 1 noname -0.0540 14 C11 3.9605 5.3323 -13.1288 C.2 1 noname -0.0540 15 C12 2.5962 2.9266 -5.3218 C.2 1 noname -0.0180 16 C13 3.3764 5.8261 -14.2894 C.2 1 noname -0.0606 17 C14 3.1804 2.4328 -4.1611 C.2 1 noname 0.0745 18 N3 2.4718 1.6286 -3.2900 N.2 1 noname -0.2585 19 N4 4.4746 2.7252 -3.8416 N.2 1 noname -0.2430 20 C15 2.9502 1.1496 -2.0866 C.2 1 noname 0.0576 21 C16 5.0295 2.1983 -2.7154 C.2 1 noname 0.1130 22 N5 2.0623 0.5917 -1.1628 N.3 1 noname -0.0865 23 C17 4.3309 1.3897 -1.8266 C.2 1 noname -0.0170 24 N6 6.2620 2.3701 -2.2224 N.3 1 noname 0.0463 25 C18 0.7074 1.1686 -1.0452 C.3 1 noname 0.0310 26 C19 2.5539 -0.4728 -0.2841 C.3 1 noname 0.0310 27 C20 5.2167 1.0969 -0.7844 C.2 1 noname 0.0332 28 N7 6.3618 1.7240 -1.0986 N.2 1 noname -0.2893 29 C21 7.2864 3.1290 -2.8245 C.3 1 noname -0.0146 30 C22 -0.0008 0.7696 0.3008 C.3 1 noname 0.0713 31 C23 1.7192 -0.5846 1.0401 C.3 1 noname 0.0713 32 C24 7.2085 4.5745 -2.3293 C.3 1 noname -0.0473 33 O2 1.0283 0.6609 1.3143 O.3 1 noname -0.3721 34 C25 -0.5747 -0.6650 0.2574 C.3 1 noname -0.0229 35 C26 0.5498 -1.5512 0.8383 C.3 1 noname -0.0229 36 H1 -0.1284 4.5715 -8.7897 H 1 noname 0.1385 37 H2 0.0631 5.2831 -10.9905 H 1 noname 0.1385 38 H3 3.3254 4.8608 -8.0156 H 1 noname 0.0639 39 H4 -0.3435 2.8610 -7.0199 H 1 noname 0.0639 40 H5 0.1549 6.0268 -13.2354 H 1 noname 0.0639 41 H6 3.6358 4.7007 -11.0963 H 1 noname 0.0639 42 H7 4.3676 3.9798 -5.9449 H 1 noname 0.0630 43 H8 0.6987 1.9800 -4.9491 H 1 noname 0.0630 44 H9 1.5514 6.4627 -15.2378 H 1 noname 0.0623 45 H10 5.0324 5.1366 -13.0988 H 1 noname 0.0623 46 H11 3.9902 6.0177 -15.1696 H 1 noname 0.0622 47 H12 0.8618 2.2474 -1.0224 H 1 noname 0.0462 48 H13 0.1376 0.7167 -1.8572 H 1 noname 0.0462 49 H14 2.3991 -1.3938 -0.8461 H 1 noname 0.0462 50 H15 3.5627 -0.1653 -0.0088 H 1 noname 0.0462 51 H16 5.0464 0.4926 0.1066 H 1 noname 0.0865 52 H17 8.2182 2.6952 -2.4616 H 1 noname 0.0487 53 H18 7.0613 3.1227 -3.8910 H 1 noname 0.0487 54 H19 -0.7581 1.5144 0.5455 H 1 noname 0.0616 55 H20 2.3907 -0.8405 1.8596 H 1 noname 0.0616 56 H21 7.2079 4.5856 -1.2393 H 1 noname 0.0247 57 H22 8.0698 5.1318 -2.6978 H 1 noname 0.0247 58 H23 6.2924 5.0360 -2.6978 H 1 noname 0.0247 59 H24 -1.4202 -0.7068 0.9440 H 1 noname 0.0294 60 H25 -0.7083 -0.9393 -0.7890 H 1 noname 0.0294 61 H26 0.8415 -2.2712 0.0736 H 1 noname 0.0294 62 H27 0.2322 -1.8989 1.8213 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 30 33 1 37 30 34 1 38 31 35 1 39 31 33 1 40 34 35 1 41 3 36 1 42 4 37 1 43 7 38 1 44 8 39 1 45 9 40 1 46 10 41 1 47 11 42 1 48 12 43 1 49 13 44 1 50 14 45 1 51 16 46 1 52 25 47 1 53 25 48 1 54 26 49 1 55 26 50 1 56 27 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 31 55 1 61 32 56 1 62 32 57 1 63 32 58 1 64 34 59 1 65 34 60 1 66 35 61 1 67 35 62 1 @SUBSTRUCTURE 1 noname 1