@MOLECULE 50316272 78 83 1 SMALL USER_CHARGES @ATOM 1 O1 11.7077 -6.9053 0.7646 O.2 1 noname -0.2674 2 C1 10.6516 -6.3248 1.0966 C.2 1 noname 0.0546 3 N1 9.4786 -6.7246 0.5868 N.3 1 noname -0.0501 4 N2 10.6925 -5.3028 1.9622 N.3 1 noname -0.1301 5 N3 9.4299 -7.2662 -0.6401 N.3 1 noname -0.1984 6 C2 9.5604 -4.6805 2.3181 C.2 1 noname -0.0032 7 C3 9.2224 -6.2112 -1.6307 C.3 1 noname 0.0019 8 C4 8.3255 -8.2218 -0.7074 C.3 1 noname 0.0019 9 C5 8.3417 -5.4339 2.3321 C.2 1 noname -0.0219 10 C6 9.6242 -3.2927 2.6669 C.2 1 noname -0.0219 11 C7 7.1376 -4.7661 2.7078 C.2 1 noname -0.0118 12 C8 8.4174 -2.6443 3.0379 C.2 1 noname -0.0118 13 C9 7.1597 -3.3678 3.0588 C.2 1 noname -0.0181 14 C10 5.9594 -2.6976 3.4331 C.2 1 noname 0.0746 15 N4 6.0164 -1.3633 3.7226 N.2 1 noname -0.2583 16 N5 4.7422 -3.3080 3.5545 N.2 1 noname -0.2427 17 C11 4.9724 -0.6205 4.1519 C.2 1 noname 0.0576 18 C12 3.6561 -2.6077 3.9695 C.2 1 noname 0.1132 19 N6 5.2325 0.6519 4.5089 N.3 1 noname -0.0868 20 C13 3.7351 -1.2647 4.2871 C.2 1 noname -0.0167 21 N7 2.3871 -2.9547 4.1948 N.3 1 noname 0.0477 22 C14 5.0336 1.7141 3.5472 C.3 1 noname 0.0281 23 C15 5.8940 0.8162 5.7795 C.3 1 noname 0.0281 24 C16 2.5003 -0.8339 4.7400 C.2 1 noname 0.0335 25 N8 1.7311 -1.9423 4.6606 N.2 1 noname -0.2883 26 C17 1.8697 -4.2400 3.8523 C.3 1 noname -0.0043 27 C18 6.1935 2.7567 3.6292 C.3 1 noname 0.0599 28 C19 7.3190 1.3445 5.4398 C.3 1 noname 0.0599 29 C20 2.2328 -5.3301 4.9371 C.3 1 noname -0.0195 30 C21 0.3691 -4.1538 3.3867 C.3 1 noname -0.0195 31 O2 7.4000 2.2757 4.3060 O.3 1 noname -0.3786 32 C22 1.0597 -6.2770 5.3674 C.3 1 noname 0.0004 33 C23 -0.6139 -4.4276 4.5620 C.3 1 noname 0.0004 34 N9 -0.3105 -5.6623 5.3590 N.3 1 noname -0.2988 35 C24 -0.7713 -5.4799 6.7345 C.3 1 noname 0.0234 36 C25 -0.8231 -6.7752 7.4061 C.2 1 noname -0.0487 37 C26 -1.2351 -6.8550 8.7313 C.2 1 noname -0.0531 38 C27 -0.4604 -7.9287 6.7204 C.2 1 noname -0.0531 39 C28 -1.2844 -8.0882 9.3707 C.2 1 noname -0.0595 40 C29 -0.5098 -9.1618 7.3599 C.2 1 noname -0.0595 41 C30 -0.9217 -9.2416 8.6851 C.2 1 noname -0.0613 42 H1 8.6319 -6.6178 1.1269 H 1 noname 0.1521 43 H2 11.5766 -5.0015 2.3464 H 1 noname 0.1385 44 H3 9.0365 -5.2657 -1.1210 H 1 noname 0.0409 45 H4 10.1113 -6.1189 -2.2547 H 1 noname 0.0409 46 H5 8.3648 -6.4623 -2.2547 H 1 noname 0.0409 47 H6 8.0152 -8.4903 0.3025 H 1 noname 0.0409 48 H7 7.4865 -7.7709 -1.2374 H 1 noname 0.0409 49 H8 8.6512 -9.1169 -1.2374 H 1 noname 0.0409 50 H9 8.3310 -6.4902 2.0634 H 1 noname 0.0639 51 H10 10.5662 -2.7446 2.6506 H 1 noname 0.0639 52 H11 6.2013 -5.3239 2.7265 H 1 noname 0.0630 53 H12 8.4567 -1.5888 3.3071 H 1 noname 0.0630 54 H13 5.0881 1.2295 2.5724 H 1 noname 0.0459 55 H14 4.1147 2.2113 3.8581 H 1 noname 0.0459 56 H15 5.3481 1.5949 6.3122 H 1 noname 0.0459 57 H16 5.9823 -0.1805 6.2117 H 1 noname 0.0459 58 H17 2.2006 0.1565 5.0825 H 1 noname 0.0865 59 H18 2.4431 -4.5003 2.9626 H 1 noname 0.0528 60 H19 6.5163 2.9527 2.6067 H 1 noname 0.0580 61 H20 5.8398 3.5757 4.2555 H 1 noname 0.0580 62 H21 7.6439 1.9355 6.2962 H 1 noname 0.0580 63 H22 7.9028 0.4812 5.1204 H 1 noname 0.0580 64 H23 2.9683 -5.9807 4.4639 H 1 noname 0.0299 65 H24 2.4964 -4.7726 5.8358 H 1 noname 0.0299 66 H25 0.1979 -3.1209 3.0835 H 1 noname 0.0299 67 H26 0.2195 -4.9634 2.6724 H 1 noname 0.0299 68 H27 1.0113 -7.0647 4.6156 H 1 noname 0.0431 69 H28 1.2397 -6.5310 6.4120 H 1 noname 0.0431 70 H29 -0.4903 -3.6030 5.2640 H 1 noname 0.0431 71 H30 -1.5874 -4.6174 4.1100 H 1 noname 0.0431 72 H31 -0.0103 -4.8908 7.2462 H 1 noname 0.0481 73 H32 -1.7966 -5.1143 6.6774 H 1 noname 0.0481 74 H33 -1.5195 -5.9505 9.2690 H 1 noname 0.0626 75 H34 -0.1374 -7.8661 5.6813 H 1 noname 0.0626 76 H35 -1.6075 -8.1507 10.4099 H 1 noname 0.0622 77 H36 -0.2254 -10.0663 6.8222 H 1 noname 0.0622 78 H37 -0.9604 -10.2086 9.1865 H 1 noname 0.0622 @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 5 8 1 8 6 9 2 9 6 10 1 10 9 11 1 11 10 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 21 1 22 18 20 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 25 2 31 26 29 1 32 26 30 1 33 27 31 1 34 28 31 1 35 29 32 1 36 30 33 1 37 32 34 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 3 42 1 48 4 43 1 49 7 44 1 50 7 45 1 51 7 46 1 52 8 47 1 53 8 48 1 54 8 49 1 55 9 50 1 56 10 51 1 57 11 52 1 58 12 53 1 59 22 54 1 60 22 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 26 59 1 65 27 60 1 66 27 61 1 67 28 62 1 68 28 63 1 69 29 64 1 70 29 65 1 71 30 66 1 72 30 67 1 73 32 68 1 74 32 69 1 75 33 70 1 76 33 71 1 77 35 72 1 78 35 73 1 79 37 74 1 80 38 75 1 81 39 76 1 82 40 77 1 83 41 78 1 @SUBSTRUCTURE 1 noname 1