@MOLECULE 50308784 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 0.1973 2.8405 6.2470 O.2 1 noname -0.2544 2 C1 0.3081 2.3061 7.3716 C.2 1 noname 0.1197 3 N1 0.0200 3.1667 8.4647 N.3 1 noname -0.1327 4 N2 0.6903 0.9771 7.3407 N.3 1 noname -0.1235 5 C2 -0.2004 4.5086 8.2269 C.2 1 noname -0.0524 6 C3 1.0666 0.4066 6.1764 C.2 1 noname -0.0032 7 C4 -0.6191 5.3195 9.3369 C.2 1 noname -0.0356 8 C5 -0.0070 5.0920 6.9156 C.2 1 noname -0.0356 9 C6 0.6771 -0.9597 6.1365 C.2 1 noname -0.0218 10 C7 1.7570 1.0657 5.0921 C.2 1 noname -0.0218 11 C8 -0.8655 6.7041 9.1104 C.2 1 noname -0.0583 12 C9 -0.2389 6.4552 6.6907 C.2 1 noname -0.0583 13 C10 0.9609 -1.7120 4.9748 C.2 1 noname -0.0117 14 C11 2.0425 0.3094 3.9425 C.2 1 noname -0.0117 15 C12 -0.6883 7.2619 7.7921 C.2 1 noname -0.0307 16 C13 1.6503 -1.0773 3.8904 C.2 1 noname -0.0180 17 N3 -0.9417 8.6004 7.5218 N.3 1 noname -0.1327 18 C14 1.9919 -1.8394 2.7501 C.2 1 noname 0.0791 19 C15 -0.1684 9.6393 8.1730 C.3 1 noname 0.0267 20 C16 -1.7542 9.0479 6.4065 C.3 1 noname 0.0267 21 N4 2.6326 -1.2169 1.7192 N.2 1 noname -0.2467 22 N5 1.7554 -3.1833 2.6466 N.2 1 noname -0.2311 23 C17 0.3862 10.8035 7.2468 C.3 1 noname 0.0599 24 C18 -0.8976 9.7560 5.2997 C.3 1 noname 0.0599 25 C19 3.0781 -1.8222 0.5993 C.2 1 noname 0.0925 26 C20 2.1614 -3.8403 1.5407 C.2 1 noname 0.1486 27 O2 0.2365 10.5379 5.8142 O.3 1 noname -0.3786 28 N6 3.7987 -1.0661 -0.2594 N.3 1 noname -0.0765 29 C21 2.8145 -3.1986 0.5016 C.2 1 noname 0.0332 30 N7 2.0640 -5.1285 1.2177 N.3 1 noname 0.0757 31 C22 3.1583 -0.4483 -1.4011 C.3 1 noname 0.0282 32 C23 5.1489 -0.7477 0.1427 C.3 1 noname 0.0282 33 N8 3.0879 -4.1215 -0.4183 N.2 1 noname -0.1446 34 N9 2.6237 -5.2456 0.0499 N.2 1 noname -0.2129 35 C24 1.4749 -6.1548 1.9845 C.3 1 noname 0.0012 36 C25 3.6358 1.0267 -1.6116 C.3 1 noname 0.0599 37 C26 5.2624 0.7985 0.3249 C.3 1 noname 0.0599 38 C27 2.5234 -7.2248 2.2957 C.3 1 noname -0.0446 39 C28 0.3234 -6.7829 1.1969 C.3 1 noname -0.0446 40 O3 4.2920 1.5968 -0.4349 O.3 1 noname -0.3786 41 H1 -0.0283 2.8237 9.4134 H 1 noname 0.1385 42 H2 0.6948 0.4153 8.1801 H 1 noname 0.1385 43 H3 -0.7473 4.8926 10.3316 H 1 noname 0.0639 44 H4 0.3234 4.4863 6.0718 H 1 noname 0.0639 45 H5 0.1693 -1.4229 6.9825 H 1 noname 0.0639 46 H6 2.0564 2.1127 5.1404 H 1 noname 0.0639 47 H7 -1.1877 7.3328 9.9405 H 1 noname 0.0639 48 H8 -0.0760 6.8722 5.6969 H 1 noname 0.0639 49 H9 0.6555 -2.7567 4.9165 H 1 noname 0.0630 50 H10 2.5571 0.7880 3.1093 H 1 noname 0.0630 51 H11 -0.8838 10.0914 8.8600 H 1 noname 0.0458 52 H12 0.6962 9.1019 8.5625 H 1 noname 0.0458 53 H13 -2.1609 8.1335 5.9745 H 1 noname 0.0458 54 H14 -2.4245 9.7942 6.8329 H 1 noname 0.0458 55 H15 -0.2326 11.6831 7.4238 H 1 noname 0.0579 56 H16 1.4642 10.8557 7.3999 H 1 noname 0.0579 57 H17 -0.4364 8.9689 4.7031 H 1 noname 0.0579 58 H18 -1.5424 10.4943 4.8230 H 1 noname 0.0579 59 H19 3.4957 -1.0305 -2.2586 H 1 noname 0.0459 60 H20 2.0993 -0.4194 -1.1446 H 1 noname 0.0459 61 H21 5.2837 -1.2171 1.1172 H 1 noname 0.0459 62 H22 5.7817 -1.0401 -0.6953 H 1 noname 0.0459 63 H23 1.1205 -5.6646 2.8912 H 1 noname 0.0522 64 H24 4.4108 1.0084 -2.3778 H 1 noname 0.0580 65 H25 2.7440 1.6372 -1.7530 H 1 noname 0.0580 66 H26 5.0249 1.0089 1.3677 H 1 noname 0.0580 67 H27 6.2295 1.0915 -0.0837 H 1 noname 0.0580 68 H28 2.6260 -7.3295 3.3758 H 1 noname 0.0250 69 H29 2.2098 -8.1764 1.8665 H 1 noname 0.0250 70 H30 3.4812 -6.9306 1.8665 H 1 noname 0.0250 71 H31 -0.4145 -7.1854 1.8910 H 1 noname 0.0250 72 H32 -0.1441 -6.0241 0.5694 H 1 noname 0.0250 73 H33 0.7083 -7.5867 0.5694 H 1 noname 0.0250 @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 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 1 31 25 29 2 32 26 30 1 33 26 29 1 34 28 31 1 35 28 32 1 36 29 33 1 37 30 34 1 38 30 35 1 39 31 36 1 40 32 37 1 41 33 34 2 42 35 38 1 43 35 39 1 44 36 40 1 45 37 40 1 46 3 41 1 47 4 42 1 48 7 43 1 49 8 44 1 50 9 45 1 51 10 46 1 52 11 47 1 53 12 48 1 54 13 49 1 55 14 50 1 56 19 51 1 57 19 52 1 58 20 53 1 59 20 54 1 60 23 55 1 61 23 56 1 62 24 57 1 63 24 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 35 63 1 69 36 64 1 70 36 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 75 38 70 1 76 39 71 1 77 39 72 1 78 39 73 1 @SUBSTRUCTURE 1 noname 1