@MOLECULE 178433 89 94 1 SMALL USER_CHARGES @ATOM 1 O1 0.7304 -6.4646 -0.1312 O.2 1 noname -0.2883 2 C1 1.8092 -5.8332 -0.1243 C.2 1 noname 0.0383 3 N1 2.0689 -4.6322 0.6970 N.3 1 noname -0.0608 4 C2 3.0015 -6.1934 -0.9435 C.2 1 noname 0.0422 5 C3 1.8601 -3.3679 -0.0421 C.3 1 noname 0.0353 6 C4 2.4741 -4.6860 2.0465 C.3 1 noname 0.0034 7 C5 3.3697 -5.2924 -1.9846 C.2 1 noname 0.1076 8 C6 3.8115 -7.3588 -0.7482 C.2 1 noname 0.0738 9 C7 2.8713 -3.1207 -1.1910 C.3 1 noname 0.0843 10 C8 4.0020 -4.7201 2.1192 C.3 1 noname -0.0519 11 O2 2.7270 -4.1006 -2.2421 O.3 1 noname -0.2253 12 N2 4.4028 -5.5953 -2.8161 N.2 1 noname -0.2067 13 N3 4.8079 -7.5335 -1.6526 N.2 1 noname -0.2354 14 C9 3.7760 -8.3673 0.2896 C.2 1 noname -0.0273 15 C10 2.6563 -1.7196 -1.7670 C.3 1 noname -0.0342 16 C11 4.2724 -3.2964 -0.6021 C.3 1 noname -0.0342 17 C12 5.1320 -6.7298 -2.6771 C.2 1 noname 0.1041 18 C13 4.7138 -9.4702 0.2567 C.2 1 noname -0.0200 19 C14 2.8480 -8.2434 1.3671 C.2 1 noname -0.0200 20 N4 6.2033 -7.0797 -3.4658 N.3 1 noname -0.0512 21 C15 4.7168 -10.4524 1.2779 C.2 1 noname -0.0248 22 C16 2.8334 -9.1891 2.3978 C.2 1 noname -0.0248 23 C17 7.3325 -6.1854 -3.7868 C.3 1 noname 0.0380 24 C18 6.2112 -8.4550 -3.9439 C.3 1 noname 0.0299 25 C19 3.7573 -10.3031 2.3237 C.2 1 noname -0.0064 26 C20 8.6926 -6.9642 -3.8234 C.3 1 noname 0.0625 27 C21 7.5727 -4.9684 -2.8635 C.3 1 noname -0.0468 28 C22 7.5358 -9.1465 -3.4903 C.3 1 noname 0.0600 29 N5 3.7652 -11.3243 3.2087 N.3 1 noname -0.1235 30 O3 8.6004 -8.2252 -3.0961 O.3 1 noname -0.3783 31 C23 2.5027 -11.7676 3.6495 C.2 1 noname 0.1254 32 O4 1.4950 -11.4229 2.9951 O.2 1 noname -0.2532 33 N6 2.3172 -12.5552 4.7550 N.3 1 noname -0.1053 34 C24 1.0819 -12.7601 5.2584 C.2 1 noname 0.0025 35 N7 1.1543 -13.7876 6.1325 N.2 1 noname -0.2326 36 C25 -0.1418 -12.0688 4.9640 C.2 1 noname -0.0037 37 C26 0.0910 -14.2665 6.8048 C.2 1 noname -0.0041 38 C27 -1.2777 -12.5399 5.6515 C.2 1 noname -0.0385 39 C28 -1.1796 -13.6294 6.5738 C.2 1 noname -0.0004 40 N8 -2.3399 -14.0576 7.2394 N.3 1 noname -0.1252 41 C29 -3.5788 -14.5076 6.5500 C.3 1 noname 0.0160 42 C30 -2.3463 -14.2018 8.7059 C.3 1 noname 0.0160 43 C31 -4.1689 -15.8555 7.0913 C.3 1 noname 0.0112 44 C32 -2.4901 -15.7134 9.1007 C.3 1 noname 0.0112 45 N9 -3.3487 -16.5039 8.1626 N.3 1 noname -0.3037 46 C33 -4.1872 -17.4248 8.9283 C.3 1 noname -0.0132 47 H1 0.8804 -3.4765 -0.5075 H 1 noname 0.0465 48 H2 2.0291 -2.5834 0.6956 H 1 noname 0.0465 49 H3 2.1338 -3.7491 2.4874 H 1 noname 0.0433 50 H4 2.0947 -5.6356 2.4240 H 1 noname 0.0433 51 H5 4.3160 -4.7271 3.1629 H 1 noname 0.0243 52 H6 4.3694 -5.6185 1.6232 H 1 noname 0.0243 53 H7 4.4091 -3.8390 1.6232 H 1 noname 0.0243 54 H8 2.5466 -1.0046 -0.9516 H 1 noname 0.0260 55 H9 3.5143 -1.4431 -2.3798 H 1 noname 0.0260 56 H10 1.7549 -1.7130 -2.3798 H 1 noname 0.0260 57 H11 4.2126 -3.2889 0.4862 H 1 noname 0.0260 58 H12 4.6907 -4.2458 -0.9365 H 1 noname 0.0260 59 H13 4.9121 -2.4796 -0.9365 H 1 noname 0.0260 60 H14 5.4343 -9.5632 -0.5559 H 1 noname 0.0630 61 H15 2.1405 -7.4150 1.4033 H 1 noname 0.0630 62 H16 5.4230 -11.2825 1.2598 H 1 noname 0.0639 63 H17 2.1325 -9.0634 3.2231 H 1 noname 0.0639 64 H18 6.9590 -5.8237 -4.7448 H 1 noname 0.0493 65 H19 5.3822 -8.9475 -3.4357 H 1 noname 0.0459 66 H20 6.2210 -8.3878 -5.0318 H 1 noname 0.0459 67 H21 8.8839 -7.2474 -4.8585 H 1 noname 0.0582 68 H22 9.4268 -6.3738 -3.2753 H 1 noname 0.0582 69 H23 7.5103 -5.2844 -1.8222 H 1 noname 0.0247 70 H24 8.5616 -4.5537 -3.0588 H 1 noname 0.0247 71 H25 6.8154 -4.2091 -3.0588 H 1 noname 0.0247 72 H26 7.3083 -9.7020 -2.5805 H 1 noname 0.0580 73 H27 7.9365 -9.6664 -4.3605 H 1 noname 0.0580 74 H28 4.6412 -11.7228 3.5151 H 1 noname 0.1385 75 H29 3.1066 -12.9934 5.2076 H 1 noname 0.1400 76 H30 -0.2045 -11.2375 4.2618 H 1 noname 0.0656 77 H31 0.2467 -15.1051 7.4835 H 1 noname 0.0857 78 H32 -2.2384 -12.0585 5.4686 H 1 noname 0.0641 79 H33 -4.3137 -13.7331 6.7693 H 1 noname 0.0448 80 H34 -3.2709 -14.6912 5.5206 H 1 noname 0.0448 81 H35 -1.3637 -13.8649 9.0362 H 1 noname 0.0448 82 H36 -3.2429 -13.6835 9.0458 H 1 noname 0.0448 83 H37 -5.1144 -15.6095 7.5748 H 1 noname 0.0443 84 H38 -4.1490 -16.5603 6.2601 H 1 noname 0.0443 85 H39 -1.4978 -16.1561 9.0142 H 1 noname 0.0443 86 H40 -3.0175 -15.7399 10.0542 H 1 noname 0.0443 87 H41 -4.0333 -17.2557 9.9941 H 1 noname 0.0394 88 H42 -5.2348 -17.2534 8.6809 H 1 noname 0.0394 89 H43 -3.9188 -18.4518 8.6809 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 40 41 1 46 40 42 1 47 41 43 1 48 42 44 1 49 43 45 1 50 44 45 1 51 45 46 1 52 5 47 1 53 5 48 1 54 6 49 1 55 6 50 1 56 10 51 1 57 10 52 1 58 10 53 1 59 15 54 1 60 15 55 1 61 15 56 1 62 16 57 1 63 16 58 1 64 16 59 1 65 18 60 1 66 19 61 1 67 21 62 1 68 22 63 1 69 23 64 1 70 24 65 1 71 24 66 1 72 26 67 1 73 26 68 1 74 27 69 1 75 27 70 1 76 27 71 1 77 28 72 1 78 28 73 1 79 29 74 1 80 33 75 1 81 36 76 1 82 37 77 1 83 38 78 1 84 41 79 1 85 41 80 1 86 42 81 1 87 42 82 1 88 43 83 1 89 43 84 1 90 44 85 1 91 44 86 1 92 46 87 1 93 46 88 1 94 46 89 1 @SUBSTRUCTURE 1 noname 1