@MOLECULE 50315211 80 87 1 SMALL USER_CHARGES @ATOM 1 O1 6.3303 5.5983 5.4395 O.2 1 noname -0.2544 2 C1 6.7061 6.5673 4.7449 C.2 1 noname 0.1197 3 N1 7.3047 7.6012 5.4157 N.3 1 noname -0.1327 4 N2 6.4713 6.4761 3.3846 N.3 1 noname -0.1234 5 C2 7.4888 7.4426 6.7489 C.2 1 noname -0.0525 6 C3 6.0112 5.2787 2.9416 C.2 1 noname -0.0025 7 C4 8.0155 8.6743 7.1697 C.2 1 noname -0.0357 8 C5 7.2337 6.2950 7.6186 C.2 1 noname -0.0357 9 C6 5.1714 5.4699 1.8144 C.2 1 noname -0.0216 10 C7 6.2869 3.9722 3.5180 C.2 1 noname -0.0216 11 C8 8.2887 8.8265 8.5177 C.2 1 noname -0.0584 12 C9 7.5483 6.4404 8.9865 C.2 1 noname -0.0584 13 C10 4.5797 4.3288 1.2299 C.2 1 noname -0.0110 14 C11 5.6882 2.8425 2.9300 C.2 1 noname -0.0110 15 C12 8.0589 7.7205 9.4107 C.2 1 noname -0.0308 16 C13 4.8460 3.0250 1.7846 C.2 1 noname -0.0178 17 N3 8.3155 7.9507 10.7343 N.3 1 noname -0.1341 18 C14 4.2803 1.8631 1.1900 C.2 1 noname 0.0803 19 C15 7.2381 7.7576 11.7087 C.3 1 noname 0.0159 20 C16 9.6350 8.4455 11.1128 C.3 1 noname 0.0159 21 N4 4.4799 0.5994 1.6939 N.2 1 noname -0.2420 22 N5 3.4736 1.9863 0.0954 N.2 1 noname -0.2420 23 C17 7.3895 8.7011 12.9300 C.3 1 noname 0.0112 24 C18 9.3536 9.8457 11.7491 C.3 1 noname 0.0112 25 C19 3.9355 -0.4930 1.0973 C.2 1 noname 0.0972 26 C20 2.9249 0.9083 -0.5089 C.2 1 noname 0.0972 27 N6 8.1668 9.9581 12.6674 N.3 1 noname -0.3037 28 N7 3.1958 -0.3107 -0.0152 N.2 1 noname -0.2290 29 N8 3.8749 -1.7538 1.6043 N.3 1 noname -0.0515 30 N9 1.9837 0.9784 -1.4759 N.3 1 noname -0.0515 31 C21 8.5879 10.5451 13.9384 C.3 1 noname -0.0132 32 C22 3.0309 -2.0392 2.7270 C.3 1 noname 0.0433 33 C23 4.0832 -2.9435 0.8288 C.3 1 noname 0.0328 34 C24 0.7262 1.6288 -1.2824 C.3 1 noname 0.0433 35 C25 1.9582 0.2076 -2.6807 C.3 1 noname 0.0328 36 C26 3.5951 -3.0518 3.7444 C.3 1 noname 0.0633 37 C27 1.9601 -2.8640 2.0404 C.3 1 noname -0.0070 38 C28 3.0794 -3.8205 1.6300 C.3 1 noname 0.0725 39 C29 -0.3366 0.6306 -0.7774 C.3 1 noname 0.0633 40 C30 0.2297 1.8626 -2.6924 C.3 1 noname -0.0070 41 C31 0.4359 0.3732 -2.9336 C.3 1 noname 0.0725 42 O2 3.6317 -4.2296 2.9030 O.3 1 noname -0.3750 43 O3 -0.3785 -0.2647 -1.9141 O.3 1 noname -0.3750 44 H1 7.5983 8.4460 4.9465 H 1 noname 0.1385 45 H2 6.6276 7.2441 2.7476 H 1 noname 0.1385 46 H3 8.2066 9.4883 6.4705 H 1 noname 0.0639 47 H4 6.8192 5.3543 7.2561 H 1 noname 0.0639 48 H5 4.9861 6.4647 1.4092 H 1 noname 0.0639 49 H6 6.9366 3.8407 4.3832 H 1 noname 0.0639 50 H7 8.6723 9.7859 8.8647 H 1 noname 0.0639 51 H8 7.4048 5.6097 9.6774 H 1 noname 0.0639 52 H9 3.9282 4.4523 0.3648 H 1 noname 0.0630 53 H10 5.8717 1.8536 3.3501 H 1 noname 0.0630 54 H11 6.3254 8.0463 11.1874 H 1 noname 0.0448 55 H12 7.3593 6.7368 12.0709 H 1 noname 0.0448 56 H13 10.0129 7.7759 11.8854 H 1 noname 0.0448 57 H14 10.1966 8.5838 10.1890 H 1 noname 0.0448 58 H15 6.3839 9.0395 13.1798 H 1 noname 0.0443 59 H16 7.9791 8.1545 13.6659 H 1 noname 0.0443 60 H17 10.2099 10.0604 12.3884 H 1 noname 0.0443 61 H18 9.1143 10.5086 10.9176 H 1 noname 0.0443 62 H19 8.8223 9.7498 14.6460 H 1 noname 0.0394 63 H20 9.4725 11.1616 13.7785 H 1 noname 0.0394 64 H21 7.7828 11.1616 14.3383 H 1 noname 0.0394 65 H22 2.8236 -1.0860 3.2133 H 1 noname 0.0497 66 H23 3.7174 -2.7683 -0.1830 H 1 noname 0.0462 67 H24 5.1052 -3.2879 0.9868 H 1 noname 0.0462 68 H25 0.9073 2.4777 -0.6232 H 1 noname 0.0497 69 H26 2.5334 0.7340 -3.4423 H 1 noname 0.0462 70 H27 2.1963 -0.8276 -2.4362 H 1 noname 0.0462 71 H28 4.6213 -2.7861 3.9982 H 1 noname 0.0583 72 H29 2.8653 -3.2245 4.5355 H 1 noname 0.0583 73 H30 1.2906 -3.3244 2.7669 H 1 noname 0.0310 74 H31 1.5502 -2.3387 1.1778 H 1 noname 0.0310 75 H32 2.8045 -4.7172 1.0746 H 1 noname 0.0617 76 H33 0.0557 0.0751 0.0744 H 1 noname 0.0583 77 H34 -1.3037 1.1281 -0.7050 H 1 noname 0.0583 78 H35 -0.8291 2.1216 -2.6987 H 1 noname 0.0310 79 H36 0.9399 2.4584 -3.2657 H 1 noname 0.0310 80 H37 0.1210 -0.0574 -3.8841 H 1 noname 0.0617 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 32 29 1 36 29 33 1 37 34 30 1 38 30 35 1 39 32 36 1 40 32 37 1 41 38 33 1 42 34 39 1 43 34 40 1 44 41 35 1 45 36 42 1 46 37 38 1 47 38 42 1 48 39 43 1 49 40 41 1 50 41 43 1 51 3 44 1 52 4 45 1 53 7 46 1 54 8 47 1 55 9 48 1 56 10 49 1 57 11 50 1 58 12 51 1 59 13 52 1 60 14 53 1 61 19 54 1 62 19 55 1 63 20 56 1 64 20 57 1 65 23 58 1 66 23 59 1 67 24 60 1 68 24 61 1 69 31 62 1 70 31 63 1 71 31 64 1 72 32 65 1 73 33 66 1 74 33 67 1 75 34 68 1 76 35 69 1 77 35 70 1 78 36 71 1 79 36 72 1 80 37 73 1 81 37 74 1 82 38 75 1 83 39 76 1 84 39 77 1 85 40 78 1 86 40 79 1 87 41 80 1 @SUBSTRUCTURE 1 noname 1