@MOLECULE 245536 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 1.4981 0.8283 -1.6689 O.2 1 noname -0.2510 2 C1 1.3006 0.9145 -0.4377 C.2 1 noname 0.1303 3 N1 1.6821 -0.0190 0.4722 N.3 1 noname -0.1045 4 N2 0.6802 1.9462 0.1675 N.3 1 noname -0.1055 5 C2 1.3035 0.4450 1.6956 C.2 1 noname 0.0296 6 C3 2.3499 -1.2757 0.2099 C.3 1 noname 0.0261 7 C4 0.6486 1.6631 1.4732 C.2 1 noname 0.0324 8 C5 0.1642 3.1008 -0.4560 C.3 1 noname 0.0008 9 C6 1.4420 -0.0414 3.0210 C.2 1 noname 0.0152 10 C7 3.4826 -1.3282 -0.8291 C.3 1 noname -0.0101 11 C8 1.4524 -2.4622 -0.1708 C.3 1 noname -0.0340 12 C9 0.0572 2.4106 2.5106 C.2 1 noname 0.0271 13 C10 0.7987 0.7237 4.0655 C.2 1 noname 0.0415 14 C11 2.1874 -1.1900 3.3785 C.2 1 noname -0.0108 15 C12 3.7646 -2.8270 -0.9580 C.3 1 noname 0.0588 16 C13 2.4394 -3.5388 -0.6452 C.3 1 noname -0.0252 17 N3 0.1520 1.8879 3.7672 N.2 1 noname -0.2398 18 C14 0.8211 0.3358 5.4284 C.2 1 noname -0.0078 19 C15 2.2718 -1.5950 4.7455 C.2 1 noname -0.0326 20 O2 4.7555 -3.2155 -0.0129 O.3 1 noname -0.3812 21 C16 1.5640 -0.8303 5.7338 C.2 1 noname -0.0274 22 C17 3.0720 -2.7521 5.1078 C.2 1 noname -0.0208 23 C18 5.0107 -4.6067 -0.1395 C.3 1 noname 0.0359 24 C19 3.2297 -3.8600 4.2134 C.2 1 noname 0.0165 25 C20 3.7454 -2.7913 6.3738 C.2 1 noname -0.0199 26 N4 4.0020 -4.9123 4.6143 N.2 1 noname -0.2232 27 C21 4.5461 -3.8789 6.7795 C.2 1 noname 0.0074 28 C22 4.6236 -4.9483 5.8416 C.2 1 noname 0.0575 29 O3 5.3658 -6.0430 6.1422 O.3 1 noname -0.2422 30 C23 4.5065 -7.0104 6.7546 C.3 1 noname 0.0563 31 C24 5.3794 -8.1851 7.1509 C.3 1 noname -0.0161 32 C25 4.4941 -9.2847 7.7559 C.3 1 noname 0.0004 33 N5 5.2740 -10.4548 8.1513 N.3 1 noname -0.3031 34 C26 4.4158 -11.4248 8.8008 C.3 1 noname -0.0017 35 C27 5.8217 -11.2455 7.0435 C.3 1 noname -0.0017 36 C28 5.3328 -12.6229 8.9467 C.3 1 noname -0.0392 37 C29 6.2177 -12.5728 7.6952 C.3 1 noname -0.0392 38 H1 2.7316 -1.2915 1.2307 H 1 noname 0.0477 39 H2 -0.1542 3.8132 0.3051 H 1 noname 0.0404 40 H3 0.9365 3.5540 -1.0775 H 1 noname 0.0404 41 H4 -0.6886 2.8277 -1.0775 H 1 noname 0.0404 42 H5 3.0872 -0.9757 -1.7817 H 1 noname 0.0309 43 H6 4.3638 -0.8547 -0.3961 H 1 noname 0.0309 44 H7 0.9722 -2.8247 0.7381 H 1 noname 0.0284 45 H8 0.8459 -2.1632 -1.0256 H 1 noname 0.0284 46 H9 -0.4551 3.3587 2.3468 H 1 noname 0.0857 47 H10 2.6958 -1.7619 2.6022 H 1 noname 0.0636 48 H11 4.1928 -3.1039 -1.9213 H 1 noname 0.0603 49 H12 2.6207 -4.2061 0.1973 H 1 noname 0.0293 50 H13 2.0564 -3.9383 -1.5843 H 1 noname 0.0293 51 H14 0.2968 0.9023 6.1980 H 1 noname 0.0645 52 H15 1.5923 -1.1532 6.7745 H 1 noname 0.0629 53 H16 5.0925 -5.0527 0.8517 H 1 noname 0.0529 54 H17 4.1923 -5.0781 -0.6837 H 1 noname 0.0529 55 H18 5.9431 -4.7570 -0.6837 H 1 noname 0.0529 56 H19 2.7628 -3.9022 3.2294 H 1 noname 0.0846 57 H20 3.6434 -1.9524 7.0622 H 1 noname 0.0631 58 H21 5.0627 -3.8919 7.7392 H 1 noname 0.0667 59 H22 4.1222 -6.5485 7.6640 H 1 noname 0.0573 60 H23 3.8168 -7.3437 5.9792 H 1 noname 0.0573 61 H24 5.8023 -8.5850 6.2292 H 1 noname 0.0303 62 H25 6.0380 -7.8313 7.9441 H 1 noname 0.0303 63 H26 4.0777 -8.8892 8.6823 H 1 noname 0.0431 64 H27 3.8300 -9.6344 6.9655 H 1 noname 0.0431 65 H28 4.1756 -11.0407 9.7922 H 1 noname 0.0430 66 H29 3.6154 -11.6750 8.1046 H 1 noname 0.0430 67 H30 5.0062 -11.4317 6.3446 H 1 noname 0.0430 68 H31 6.7268 -10.7423 6.7032 H 1 noname 0.0430 69 H32 5.9670 -12.4512 9.8164 H 1 noname 0.0280 70 H33 4.7171 -13.5206 8.8898 H 1 noname 0.0280 71 H34 5.9117 -13.3807 7.0306 H 1 noname 0.0280 72 H35 7.2563 -12.4954 8.0168 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 1 14 9 14 2 15 15 10 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 15 16 1 23 18 21 1 24 19 22 1 25 19 21 2 26 20 23 1 27 22 24 2 28 22 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 37 1 43 6 38 1 44 8 39 1 45 8 40 1 46 8 41 1 47 10 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 14 47 1 53 15 48 1 54 16 49 1 55 16 50 1 56 18 51 1 57 21 52 1 58 23 53 1 59 23 54 1 60 23 55 1 61 24 56 1 62 25 57 1 63 27 58 1 64 30 59 1 65 30 60 1 66 31 61 1 67 31 62 1 68 32 63 1 69 32 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 @SUBSTRUCTURE 1 noname 1