@MOLECULE 174535 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 5.1707 3.6402 0.0113 O.2 1 noname -0.2965 2 C1 6.2969 4.1701 0.1265 C.2 1 noname 0.0386 3 N1 7.0290 3.9552 1.2281 N.3 1 noname -0.0772 4 C2 6.8148 5.0230 -0.9392 C.3 1 noname 0.0235 5 C3 8.2994 4.5529 1.3581 C.3 1 noname 0.0278 6 C4 6.9171 4.2154 -2.2346 C.3 1 noname -0.0388 7 C5 8.8901 4.1675 2.6364 C.2 1 noname -0.0397 8 C6 7.4598 5.1093 -3.3515 C.3 1 noname -0.0623 9 C7 7.8629 3.0313 -2.0241 C.3 1 noname -0.0623 10 C8 9.6996 2.9995 2.7480 C.2 1 noname -0.0251 11 C9 8.6735 4.9509 3.8135 C.2 1 noname -0.0427 12 C10 10.2805 2.6260 4.0171 C.2 1 noname -0.0272 13 C11 9.2331 4.6253 5.0885 C.2 1 noname -0.0505 14 C12 11.0446 1.4208 4.0786 C.2 1 noname 0.0303 15 C13 10.0442 3.4582 5.1795 C.2 1 noname -0.0332 16 N2 11.7081 0.9605 2.9567 N.2 1 noname -0.2030 17 C14 11.0935 0.6301 5.2746 C.2 1 noname -0.0090 18 C15 12.4030 -0.2066 2.9031 C.2 1 noname 0.0515 19 C16 11.8143 -0.5617 5.2795 C.2 1 noname -0.0133 20 N3 12.9820 -0.6603 1.7480 N.2 1 noname -0.2299 21 C17 12.4755 -0.9771 4.0943 C.2 1 noname -0.0105 22 C18 13.6701 -1.8452 1.6955 C.2 1 noname 0.0954 23 C19 13.2008 -2.1752 4.0000 C.2 1 noname 0.0567 24 N4 13.7583 -2.5464 2.8390 N.2 1 noname -0.2366 25 N5 14.2600 -2.4401 0.6108 N.3 1 noname -0.0528 26 N6 13.2944 -3.0768 4.9527 N.3 1 noname -0.0852 27 C20 13.5405 -2.5015 -0.6493 C.3 1 noname 0.0380 28 C21 15.5201 -3.1628 0.7891 C.3 1 noname 0.0299 29 C22 14.3584 -3.0146 5.9079 C.3 1 noname 0.0365 30 C23 12.4053 -4.1804 4.8042 C.3 1 noname 0.0284 31 C24 13.5937 -3.9262 -1.2926 C.3 1 noname 0.0625 32 C25 14.0916 -1.5074 -1.6846 C.3 1 noname -0.0468 33 C26 15.3556 -4.6538 0.3681 C.3 1 noname 0.0600 34 C27 14.8370 -4.4479 6.3397 C.3 1 noname 0.0625 35 C28 13.8916 -2.2396 7.1417 C.3 1 noname -0.0469 36 C29 13.2936 -5.4517 4.5860 C.3 1 noname 0.0599 37 O2 14.1763 -4.9602 -0.4406 O.3 1 noname -0.3783 38 O3 14.5137 -5.5385 5.4076 O.3 1 noname -0.3783 39 H1 6.6339 3.3589 1.9412 H 1 noname 0.1313 40 H2 6.0649 5.7989 -1.0933 H 1 noname 0.0363 41 H3 7.8271 5.2952 -0.6402 H 1 noname 0.0363 42 H4 8.9188 4.1236 0.5706 H 1 noname 0.0483 43 H5 8.1269 5.6287 1.3904 H 1 noname 0.0483 44 H6 5.9295 3.8467 -2.5119 H 1 noname 0.0302 45 H7 7.8511 4.4875 -4.1567 H 1 noname 0.0233 46 H8 6.6570 5.7386 -3.7357 H 1 noname 0.0233 47 H9 8.2580 5.7386 -2.9577 H 1 noname 0.0233 48 H10 7.9992 2.8606 -0.9562 H 1 noname 0.0233 49 H11 7.4362 2.1394 -2.4830 H 1 noname 0.0233 50 H12 8.8270 3.2503 -2.4830 H 1 noname 0.0233 51 H13 9.8748 2.3906 1.8610 H 1 noname 0.0633 52 H14 8.0501 5.8416 3.7350 H 1 noname 0.0626 53 H15 9.0470 5.2475 5.9639 H 1 noname 0.0622 54 H16 10.4858 3.2009 6.1422 H 1 noname 0.0629 55 H17 10.5797 0.9368 6.1856 H 1 noname 0.0645 56 H18 11.8599 -1.1567 6.1917 H 1 noname 0.0632 57 H19 12.5361 -2.2212 -0.3319 H 1 noname 0.0493 58 H20 16.2217 -2.6988 0.0959 H 1 noname 0.0459 59 H21 15.7181 -3.1415 1.8608 H 1 noname 0.0459 60 H22 15.1441 -2.4767 5.3774 H 1 noname 0.0492 61 H23 11.8861 -4.2732 5.7581 H 1 noname 0.0459 62 H24 11.8402 -3.9852 3.8928 H 1 noname 0.0459 63 H25 12.5625 -4.2477 -1.4388 H 1 noname 0.0582 64 H26 14.2716 -3.8656 -2.1439 H 1 noname 0.0582 65 H27 14.5574 -0.6672 -1.1695 H 1 noname 0.0247 66 H28 14.8325 -2.0066 -2.3091 H 1 noname 0.0247 67 H29 13.2757 -1.1436 -2.3091 H 1 noname 0.0247 68 H30 16.1952 -4.8882 -0.2862 H 1 noname 0.0580 69 H31 15.2042 -5.2227 1.2855 H 1 noname 0.0580 70 H32 15.9267 -4.4243 6.3518 H 1 noname 0.0582 71 H33 14.2873 -4.7024 7.2459 H 1 noname 0.0582 72 H34 13.5965 -2.9416 7.9215 H 1 noname 0.0247 73 H35 14.7052 -1.6125 7.5062 H 1 noname 0.0247 74 H36 13.0404 -1.6125 6.8763 H 1 noname 0.0247 75 H37 12.6970 -6.3061 4.9054 H 1 noname 0.0580 76 H38 13.6657 -5.3988 3.5628 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 10 12 1 12 11 13 2 13 12 14 1 14 12 15 2 15 13 15 1 16 14 16 2 17 14 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 3 39 1 44 4 40 1 45 4 41 1 46 5 42 1 47 5 43 1 48 6 44 1 49 8 45 1 50 8 46 1 51 8 47 1 52 9 48 1 53 9 49 1 54 9 50 1 55 10 51 1 56 11 52 1 57 13 53 1 58 15 54 1 59 17 55 1 60 19 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 32 67 1 72 33 68 1 73 33 69 1 74 34 70 1 75 34 71 1 76 35 72 1 77 35 73 1 78 35 74 1 79 36 75 1 80 36 76 1 @SUBSTRUCTURE 1 noname 1