@MOLECULE 50316270 76 81 1 SMALL USER_CHARGES @ATOM 1 O1 11.7591 -6.8861 0.7908 O.2 1 noname -0.2736 2 C1 10.6856 -6.3394 1.1243 C.2 1 noname 0.0408 3 N1 9.5190 -6.8287 0.6824 N.3 1 noname -0.0528 4 N2 10.7013 -5.2642 1.9238 N.3 1 noname -0.1337 5 C2 9.4554 -7.4796 -0.5668 C.3 1 noname -0.0048 6 C3 8.3550 -6.6926 1.4665 C.3 1 noname -0.0048 7 C4 9.5505 -4.6781 2.2813 C.2 1 noname -0.0033 8 C5 8.3740 -5.4892 2.3851 C.2 1 noname -0.0222 9 C6 9.5532 -3.2697 2.5421 C.2 1 noname -0.0222 10 C7 7.1495 -4.8602 2.7621 C.2 1 noname -0.0118 11 C8 8.3271 -2.6604 2.9157 C.2 1 noname -0.0118 12 C9 7.1101 -3.4432 3.0260 C.2 1 noname -0.0184 13 C10 5.8894 -2.8116 3.4014 C.2 1 noname 0.0746 14 N3 5.8862 -1.4606 3.6065 N.2 1 noname -0.2583 15 N4 4.7103 -3.4733 3.6035 N.2 1 noname -0.2427 16 C11 4.8195 -0.7454 4.0267 C.2 1 noname 0.0576 17 C12 3.6034 -2.8035 4.0135 C.2 1 noname 0.1132 18 N5 5.0244 0.5584 4.2957 N.3 1 noname -0.0868 19 C13 3.6225 -1.4410 4.2453 C.2 1 noname -0.0167 20 N6 2.3621 -3.1987 4.3049 N.3 1 noname 0.0477 21 C14 4.7390 1.5467 3.2785 C.3 1 noname 0.0281 22 C15 5.7175 0.8352 5.5292 C.3 1 noname 0.0281 23 C16 2.3823 -1.0448 4.7150 C.2 1 noname 0.0335 24 N7 1.6699 -2.1931 4.7312 N.2 1 noname -0.2883 25 C17 1.9016 -4.5273 4.0605 C.3 1 noname -0.0043 26 C18 5.8450 2.6491 3.2550 C.3 1 noname 0.0599 27 C19 7.1012 1.4117 5.1070 C.3 1 noname 0.0599 28 C20 2.3563 -5.5274 5.1962 C.3 1 noname -0.0195 29 C21 0.3842 -4.5457 3.6446 C.3 1 noname -0.0195 30 O2 7.0964 2.2725 3.9162 O.3 1 noname -0.3786 31 C22 1.2489 -6.5028 5.7255 C.3 1 noname 0.0004 32 C23 -0.5443 -4.7939 4.8690 C.3 1 noname 0.0004 33 N8 -0.1510 -5.9592 5.7286 N.3 1 noname -0.2988 34 C24 -0.5755 -5.7140 7.1059 C.3 1 noname 0.0234 35 C25 -0.5377 -6.9654 7.8570 C.2 1 noname -0.0487 36 C26 -0.9014 -6.9821 9.1985 C.2 1 noname -0.0531 37 C27 -0.1380 -8.1401 7.2306 C.2 1 noname -0.0531 38 C28 -0.8655 -8.1735 9.9135 C.2 1 noname -0.0595 39 C29 -0.1020 -9.3315 7.9457 C.2 1 noname -0.0595 40 C30 -0.4657 -9.3482 9.2871 C.2 1 noname -0.0613 41 H1 11.5806 -4.8954 2.2569 H 1 noname 0.1385 42 H2 9.4631 -8.5589 -0.4149 H 1 noname 0.0399 43 H3 8.5381 -7.1915 -1.0803 H 1 noname 0.0399 44 H4 10.3158 -7.1915 -1.1708 H 1 noname 0.0399 45 H5 8.6227 -6.7239 2.5226 H 1 noname 0.0399 46 H6 7.8747 -5.7403 1.2415 H 1 noname 0.0399 47 H7 7.6679 -7.5083 1.2415 H 1 noname 0.0399 48 H8 8.4095 -6.5595 2.1820 H 1 noname 0.0639 49 H9 10.4643 -2.6773 2.4585 H 1 noname 0.0639 50 H10 6.2447 -5.4618 2.8485 H 1 noname 0.0630 51 H11 8.3200 -1.5894 3.1183 H 1 noname 0.0630 52 H12 4.7868 1.0050 2.3339 H 1 noname 0.0459 53 H13 3.8061 2.0158 3.5912 H 1 noname 0.0459 54 H14 5.1495 1.6175 6.0326 H 1 noname 0.0459 55 H15 5.8718 -0.1267 6.0181 H 1 noname 0.0459 56 H16 2.0428 -0.0510 5.0068 H 1 noname 0.0865 57 H17 2.4585 -4.8141 3.1684 H 1 noname 0.0528 58 H18 6.1235 2.7962 2.2115 H 1 noname 0.0580 59 H19 5.4697 3.4871 3.8423 H 1 noname 0.0580 60 H20 7.4227 2.0708 5.9134 H 1 noname 0.0580 61 H21 7.7184 0.5603 4.8203 H 1 noname 0.0580 62 H22 3.1089 -6.1689 4.7377 H 1 noname 0.0299 63 H23 2.6198 -4.9020 6.0491 H 1 noname 0.0299 64 H24 0.1495 -3.5438 3.2851 H 1 noname 0.0299 65 H25 0.2538 -5.4052 2.9870 H 1 noname 0.0299 66 H26 1.2171 -7.3377 5.0254 H 1 noname 0.0431 67 H27 1.4759 -6.6813 6.7765 H 1 noname 0.0431 68 H28 -0.4410 -3.9215 5.5143 H 1 noname 0.0431 69 H29 -1.5209 -5.0602 4.4646 H 1 noname 0.0431 70 H30 0.1701 -5.0565 7.5531 H 1 noname 0.0481 71 H31 -1.6198 -5.4044 7.0634 H 1 noname 0.0481 72 H32 -1.2149 -6.0609 9.6897 H 1 noname 0.0626 73 H33 0.1472 -8.1270 6.1787 H 1 noname 0.0626 74 H34 -1.1507 -8.1866 10.9655 H 1 noname 0.0622 75 H35 0.2115 -10.2527 7.4545 H 1 noname 0.0622 76 H36 -0.4375 -10.2825 9.8478 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 23 24 2 30 25 28 1 31 25 29 1 32 26 30 1 33 27 30 1 34 28 31 1 35 29 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 4 41 1 47 5 42 1 48 5 43 1 49 5 44 1 50 6 45 1 51 6 46 1 52 6 47 1 53 8 48 1 54 9 49 1 55 10 50 1 56 11 51 1 57 21 52 1 58 21 53 1 59 22 54 1 60 22 55 1 61 23 56 1 62 25 57 1 63 26 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 31 66 1 72 31 67 1 73 32 68 1 74 32 69 1 75 34 70 1 76 34 71 1 77 36 72 1 78 37 73 1 79 38 74 1 80 39 75 1 81 40 76 1 @SUBSTRUCTURE 1 noname 1