@MOLECULE 50315099 84 89 1 SMALL USER_CHARGES @ATOM 1 O1 -7.5804 -3.3581 1.8916 O.2 1 noname -0.2544 2 C1 -7.3672 -4.5457 2.2181 C.2 1 noname 0.1197 3 N1 -8.4807 -5.2240 2.8108 N.3 1 noname -0.1327 4 N2 -6.0760 -5.0144 1.9500 N.3 1 noname -0.1234 5 C2 -9.5896 -4.4724 3.2153 C.2 1 noname -0.0525 6 C3 -5.1154 -4.0875 1.6237 C.2 1 noname -0.0025 7 C4 -10.7231 -5.1923 3.7407 C.2 1 noname -0.0357 8 C5 -9.6339 -3.0144 3.1453 C.2 1 noname -0.0357 9 C6 -4.9377 -2.7808 2.2307 C.2 1 noname -0.0216 10 C7 -4.2945 -4.5908 0.5726 C.2 1 noname -0.0216 11 C8 -11.8814 -4.4737 4.1853 C.2 1 noname -0.0584 12 C9 -10.7543 -2.3058 3.5919 C.2 1 noname -0.0584 13 C10 -3.8613 -1.9659 1.7697 C.2 1 noname -0.0110 14 C11 -3.2436 -3.7682 0.1302 C.2 1 noname -0.0110 15 C12 -11.8829 -3.0093 4.1093 C.2 1 noname -0.0308 16 C13 -3.0167 -2.4736 0.7291 C.2 1 noname -0.0178 17 N3 -12.9902 -2.2241 4.4948 N.3 1 noname -0.1341 18 C14 -1.8960 -1.7247 0.2721 C.2 1 noname 0.0803 19 C15 -14.3431 -2.4219 3.9576 C.3 1 noname 0.0159 20 C16 -12.8288 -1.1492 5.4908 C.3 1 noname 0.0159 21 N4 -1.1088 -2.2762 -0.6897 N.2 1 noname -0.2421 22 N5 -1.5243 -0.4919 0.7244 N.2 1 noname -0.2421 23 C17 -14.9827 -1.0958 3.4347 C.3 1 noname 0.0112 24 C18 -13.2523 0.2156 4.8841 C.3 1 noname 0.0112 25 C19 -0.0162 -1.6920 -1.2126 C.2 1 noname 0.0972 26 C20 -0.4205 0.1488 0.2251 C.2 1 noname 0.0972 27 N6 -14.1531 0.1105 3.6974 N.3 1 noname -0.3037 28 N7 0.3231 -0.4805 -0.7272 N.2 1 noname -0.2291 29 N8 0.6730 -2.3319 -2.1917 N.3 1 noname -0.0519 30 N9 -0.0453 1.3983 0.6279 N.3 1 noname -0.0519 31 C21 -14.9908 1.3058 3.6141 C.3 1 noname -0.0132 32 C22 2.1043 -2.5219 -1.9985 C.3 1 noname 0.0380 33 C23 -0.0865 -2.9713 -3.2627 C.3 1 noname 0.0299 34 C24 0.2000 1.6732 2.0429 C.3 1 noname 0.0380 35 C25 0.2994 2.3488 -0.4196 C.3 1 noname 0.0299 36 C26 2.5260 -3.9693 -2.4042 C.3 1 noname 0.0625 37 C27 2.9456 -1.4686 -2.7356 C.3 1 noname -0.0468 38 C28 0.3127 -4.4790 -3.3283 C.3 1 noname 0.0600 39 C29 1.4498 2.5940 2.2366 C.3 1 noname 0.0625 40 C30 -0.9937 2.2988 2.7852 C.3 1 noname -0.0468 41 C31 1.7930 2.7705 -0.2248 C.3 1 noname 0.0600 42 O2 1.3550 -4.8354 -2.3664 O.3 1 noname -0.3783 43 O3 2.3568 2.4773 1.0993 O.3 1 noname -0.3783 44 H1 -8.4840 -6.2254 2.9425 H 1 noname 0.1385 45 H2 -5.8435 -5.9964 1.9910 H 1 noname 0.1385 46 H3 -10.7043 -6.2804 3.8017 H 1 noname 0.0639 47 H4 -8.8016 -2.4349 2.7458 H 1 noname 0.0639 48 H5 -5.5997 -2.4186 3.0173 H 1 noname 0.0639 49 H6 -4.4643 -5.5693 0.1234 H 1 noname 0.0639 50 H7 -12.7382 -5.0262 4.5710 H 1 noname 0.0639 51 H8 -10.7480 -1.2171 3.5374 H 1 noname 0.0639 52 H9 -3.6884 -0.9802 2.2018 H 1 noname 0.0630 53 H10 -2.6062 -4.1334 -0.6751 H 1 noname 0.0630 54 H11 -14.2106 -3.0776 3.0971 H 1 noname 0.0448 55 H12 -14.9377 -2.7533 4.8089 H 1 noname 0.0448 56 H13 -13.5291 -1.3829 6.2927 H 1 noname 0.0448 57 H14 -11.7599 -1.0980 5.6985 H 1 noname 0.0448 58 H15 -15.0279 -1.1746 2.3484 H 1 noname 0.0443 59 H16 -15.8963 -0.9389 4.0082 H 1 noname 0.0443 60 H17 -13.8473 0.7206 5.6451 H 1 noname 0.0443 61 H18 -12.3422 0.6813 4.5061 H 1 noname 0.0443 62 H19 -15.2326 1.6508 4.6194 H 1 noname 0.0394 63 H20 -14.4534 2.0897 3.0804 H 1 noname 0.0394 64 H21 -15.9110 1.0681 3.0804 H 1 noname 0.0394 65 H22 2.2390 -2.3584 -0.9292 H 1 noname 0.0493 66 H23 -1.1324 -2.9115 -2.9614 H 1 noname 0.0459 67 H24 0.2428 -2.4942 -4.1858 H 1 noname 0.0459 68 H25 0.3503 0.6629 2.4234 H 1 noname 0.0493 69 H26 0.2197 1.7994 -1.3576 H 1 noname 0.0459 70 H27 -0.3274 3.2234 -0.2454 H 1 noname 0.0459 71 H28 2.8429 -3.9485 -3.4470 H 1 noname 0.0582 72 H29 3.1997 -4.3518 -1.6374 H 1 noname 0.0582 73 H30 3.4523 -0.8343 -2.0083 H 1 noname 0.0247 74 H31 3.6860 -1.9676 -3.3608 H 1 noname 0.0247 75 H32 2.2953 -0.8567 -3.3608 H 1 noname 0.0247 76 H33 -0.5587 -5.0575 -3.0214 H 1 noname 0.0580 77 H34 0.7648 -4.6513 -4.3051 H 1 noname 0.0580 78 H35 1.1055 3.6282 2.2244 H 1 noname 0.0582 79 H36 2.0111 2.2166 3.0914 H 1 noname 0.0582 80 H37 -0.8364 2.2164 3.8607 H 1 noname 0.0247 81 H38 -1.0820 3.3499 2.5104 H 1 noname 0.0247 82 H39 -1.9082 1.7733 2.5104 H 1 noname 0.0247 83 H40 2.3836 2.1619 -0.9095 H 1 noname 0.0580 84 H41 1.8249 3.8577 -0.2960 H 1 noname 0.0580 @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 33 38 1 42 34 39 1 43 34 40 1 44 35 41 1 45 36 42 1 46 38 42 1 47 39 43 1 48 41 43 1 49 3 44 1 50 4 45 1 51 7 46 1 52 8 47 1 53 9 48 1 54 10 49 1 55 11 50 1 56 12 51 1 57 13 52 1 58 14 53 1 59 19 54 1 60 19 55 1 61 20 56 1 62 20 57 1 63 23 58 1 64 23 59 1 65 24 60 1 66 24 61 1 67 31 62 1 68 31 63 1 69 31 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 35 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 37 73 1 79 37 74 1 80 37 75 1 81 38 76 1 82 38 77 1 83 39 78 1 84 39 79 1 85 40 80 1 86 40 81 1 87 40 82 1 88 41 83 1 89 41 84 1 @SUBSTRUCTURE 1 noname 1