@MOLECULE 178329 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4682 -1.1131 2.2430 O.2 1 noname -0.2883 2 C1 -1.2454 -0.9125 1.0295 C.2 1 noname 0.0383 3 N1 -1.8271 -1.6736 -0.0862 N.3 1 noname -0.0608 4 C2 -0.3540 0.1283 0.4784 C.2 1 noname 0.0420 5 C3 -0.9739 -2.8188 -0.4720 C.3 1 noname 0.0353 6 C4 -3.0489 -1.3512 -0.7118 C.3 1 noname 0.0034 7 C5 0.8634 -0.3249 -0.0989 C.2 1 noname 0.1075 8 C6 -0.6873 1.5285 0.4794 C.2 1 noname 0.0738 9 C7 0.3759 -2.4220 -1.1339 C.3 1 noname 0.0843 10 C8 -2.7884 -0.3948 -1.8772 C.3 1 noname -0.0519 11 O2 1.2314 -1.6567 -0.2529 O.3 1 noname -0.2253 12 N2 1.7663 0.5981 -0.5329 N.2 1 noname -0.2069 13 N3 0.2924 2.3138 -0.0037 N.2 1 noname -0.2357 14 C9 -1.8980 2.2542 0.9081 C.2 1 noname -0.0278 15 C10 1.1112 -3.6841 -1.5892 C.3 1 noname -0.0342 16 C11 0.0325 -1.5078 -2.3117 C.3 1 noname -0.0342 17 C12 1.5045 1.9298 -0.4694 C.2 1 noname 0.1040 18 C13 -1.9823 3.7022 0.8653 C.2 1 noname -0.0201 19 C14 -3.0564 1.5367 1.3831 C.2 1 noname -0.0201 20 N4 2.3758 2.9122 -0.8276 N.3 1 noname -0.0527 21 C15 -3.1564 4.4037 1.2900 C.2 1 noname -0.0253 22 C16 -4.2409 2.1890 1.8174 C.2 1 noname -0.0253 23 C17 3.0015 2.9304 -2.1316 C.3 1 noname 0.0322 24 C18 2.5454 4.0431 0.0622 C.3 1 noname 0.0322 25 C19 -4.2573 3.6194 1.7613 C.2 1 noname -0.0065 26 C20 3.0562 4.3663 -2.7771 C.3 1 noname 0.0684 27 C21 1.9795 5.3128 -0.6538 C.3 1 noname 0.0684 28 N5 -5.3616 4.2580 2.1717 N.3 1 noname -0.1350 29 O3 2.2975 5.4122 -2.0813 O.3 1 noname -0.3727 30 C22 4.5147 4.8051 -2.9221 C.3 1 noname -0.0374 31 C23 2.4742 6.5682 0.0675 C.3 1 noname -0.0374 32 C24 -6.1321 3.7182 3.1260 C.2 1 noname 0.0382 33 O4 -7.1622 4.3138 3.5088 O.2 1 noname -0.2747 34 N6 -5.7983 2.5399 3.6698 N.3 1 noname -0.0587 35 C25 -6.6091 1.9719 4.6739 C.3 1 noname 0.0011 36 C26 -6.0085 0.6373 5.1201 C.3 1 noname -0.0521 37 H1 -0.7277 -3.3104 0.4692 H 1 noname 0.0465 38 H2 -1.5493 -3.3501 -1.2301 H 1 noname 0.0465 39 H3 -3.4208 -2.2909 -1.1200 H 1 noname 0.0433 40 H4 -3.6274 -0.8179 0.0426 H 1 noname 0.0433 41 H5 -2.5863 -0.9698 -2.7809 H 1 noname 0.0243 42 H6 -3.6651 0.2334 -2.0347 H 1 noname 0.0243 43 H7 -1.9280 0.2334 -1.6463 H 1 noname 0.0243 44 H8 1.4397 -4.2481 -0.7162 H 1 noname 0.0260 45 H9 0.4398 -4.2997 -2.1879 H 1 noname 0.0260 46 H10 1.9778 -3.4037 -2.1879 H 1 noname 0.0260 47 H11 -0.2209 -2.1148 -3.1809 H 1 noname 0.0260 48 H12 -0.8175 -0.8787 -2.0476 H 1 noname 0.0260 49 H13 0.8913 -0.8787 -2.5458 H 1 noname 0.0260 50 H14 -1.1345 4.2829 0.5017 H 1 noname 0.0630 51 H15 -3.0356 0.4474 1.4153 H 1 noname 0.0630 52 H16 -3.2099 5.4918 1.2559 H 1 noname 0.0639 53 H17 -5.0972 1.6184 2.1770 H 1 noname 0.0639 54 H18 4.0280 2.6162 -1.9423 H 1 noname 0.0462 55 H19 2.3492 2.3160 -2.7521 H 1 noname 0.0462 56 H20 1.9216 3.8329 0.9310 H 1 noname 0.0462 57 H21 3.6217 4.1679 0.1813 H 1 noname 0.0462 58 H22 2.5391 4.3270 -3.7359 H 1 noname 0.0613 59 H23 0.8915 5.2458 -0.6616 H 1 noname 0.0613 60 H24 -5.6132 5.1461 1.7618 H 1 noname 0.1384 61 H25 4.9543 4.9373 -1.9335 H 1 noname 0.0257 62 H26 5.0709 4.0430 -3.4681 H 1 noname 0.0257 63 H27 4.5580 5.7475 -3.4681 H 1 noname 0.0257 64 H28 2.4140 6.4155 1.1451 H 1 noname 0.0257 65 H29 3.5085 6.7653 -0.2143 H 1 noname 0.0257 66 H30 1.8524 7.4179 -0.2143 H 1 noname 0.0257 67 H31 -4.9584 2.0920 3.3321 H 1 noname 0.1323 68 H32 -6.5571 2.6654 5.5133 H 1 noname 0.0430 69 H33 -7.5658 1.7699 4.1923 H 1 noname 0.0430 70 H34 -5.9889 0.5937 6.2090 H 1 noname 0.0243 71 H35 -6.6160 -0.1815 4.7345 H 1 noname 0.0243 72 H36 -4.9928 0.5489 4.7345 H 1 noname 0.0243 @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 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 26 23 1 29 27 24 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 32 33 2 37 32 34 1 38 34 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 10 41 1 45 10 42 1 46 10 43 1 47 15 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 16 49 1 53 18 50 1 54 19 51 1 55 21 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 26 58 1 62 27 59 1 63 28 60 1 64 30 61 1 65 30 62 1 66 30 63 1 67 31 64 1 68 31 65 1 69 31 66 1 70 34 67 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 36 72 1 @SUBSTRUCTURE 1 noname 1