@MOLECULE 178447 84 89 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0426 -1.9780 2.0151 O.2 1 noname -0.2883 2 C1 0.4343 -1.7700 0.8785 C.2 1 noname 0.0383 3 N1 0.5083 -2.7702 -0.2029 N.3 1 noname -0.0608 4 C2 1.0109 -0.4762 0.4186 C.2 1 noname 0.0422 5 C3 1.8055 -3.4791 -0.2248 C.3 1 noname 0.0353 6 C4 -0.5392 -3.0217 -1.1126 C.3 1 noname 0.0034 7 C5 2.4160 -0.4396 0.2180 C.2 1 noname 0.1076 8 C6 0.2631 0.7226 0.1684 C.2 1 noname 0.0738 9 C7 3.0151 -2.5918 -0.6205 C.3 1 noname 0.0843 10 C8 -0.3855 -2.1105 -2.3321 C.3 1 noname -0.0519 11 O2 3.2500 -1.5359 0.3385 O.3 1 noname -0.2253 12 N2 3.0282 0.7293 -0.0870 N.2 1 noname -0.2067 13 N3 0.9994 1.8167 -0.1452 N.2 1 noname -0.2354 14 C9 -1.1566 0.9528 0.1713 C.2 1 noname -0.0273 15 C10 4.2684 -3.4614 -0.7388 C.3 1 noname -0.0342 16 C11 2.6563 -1.9168 -1.9458 C.3 1 noname -0.0342 17 C12 2.3349 1.8851 -0.2678 C.2 1 noname 0.1041 18 C13 -1.6806 2.2743 -0.0993 C.2 1 noname -0.0200 19 C14 -2.0537 -0.1352 0.4209 C.2 1 noname -0.0200 20 N4 2.8757 3.0755 -0.6324 N.3 1 noname -0.0512 21 C15 -3.0756 2.5051 -0.1161 C.2 1 noname -0.0248 22 C16 -3.4471 0.0637 0.4187 C.2 1 noname -0.0248 23 C17 3.8038 3.2411 -1.7683 C.3 1 noname 0.0380 24 C18 2.4481 4.2374 0.1306 C.3 1 noname 0.0299 25 C19 -3.9265 1.4015 0.1525 C.2 1 noname -0.0064 26 C20 3.5498 4.5750 -2.5327 C.3 1 noname 0.0625 27 C21 3.8507 2.1679 -2.8781 C.3 1 noname -0.0468 28 C22 1.7590 5.2238 -0.8531 C.3 1 noname 0.0600 29 N5 -5.2373 1.7739 0.1567 N.3 1 noname -0.1235 30 O3 2.2763 5.2195 -2.2214 O.3 1 noname -0.3783 31 C23 -6.1161 1.1104 1.0093 C.2 1 noname 0.1263 32 O4 -5.5794 0.3219 1.8172 O.2 1 noname -0.2530 33 N6 -7.5190 1.1951 1.0972 N.3 1 noname -0.0976 34 C24 -8.1890 0.3586 1.9390 C.2 1 noname 0.0333 35 N7 -9.5411 0.5650 2.0078 N.2 1 noname -0.2146 36 C25 -7.5772 -0.6913 2.7001 C.2 1 noname 0.0514 37 C26 -10.4072 -0.1462 2.7851 C.2 1 noname 0.0282 38 N8 -8.4177 -1.3972 3.4532 N.2 1 noname -0.2379 39 C27 -9.7641 -1.1565 3.5398 C.2 1 noname 0.0559 40 N9 -10.3553 -1.8865 4.4722 N.3 1 noname -0.0878 41 C28 -10.8990 -3.1724 4.1253 C.3 1 noname 0.0282 42 C29 -10.0508 -1.5179 5.8304 C.3 1 noname 0.0282 43 C30 -10.6311 -4.2847 5.2123 C.3 1 noname 0.0599 44 C31 -9.1929 -2.6383 6.5033 C.3 1 noname 0.0599 45 O5 -9.5503 -4.0196 6.1714 O.3 1 noname -0.3786 46 H1 1.9702 -3.7889 0.8072 H 1 noname 0.0465 47 H2 1.6991 -4.2290 -1.0086 H 1 noname 0.0465 48 H3 -0.3972 -4.0522 -1.4384 H 1 noname 0.0433 49 H4 -1.4513 -2.7366 -0.5883 H 1 noname 0.0433 50 H5 -0.2724 -2.7197 -3.2288 H 1 noname 0.0243 51 H6 -1.2702 -1.4814 -2.4294 H 1 noname 0.0243 52 H7 0.4957 -1.4814 -2.2067 H 1 noname 0.0243 53 H8 4.6313 -3.7133 0.2577 H 1 noname 0.0260 54 H9 4.0260 -4.3765 -1.2792 H 1 noname 0.0260 55 H10 5.0407 -2.9141 -1.2792 H 1 noname 0.0260 56 H11 2.4526 -2.6787 -2.6982 H 1 noname 0.0260 57 H12 1.7713 -1.2953 -1.8091 H 1 noname 0.0260 58 H13 3.4894 -1.2953 -2.2742 H 1 noname 0.0260 59 H14 -1.0114 3.1123 -0.2942 H 1 noname 0.0630 60 H15 -1.6678 -1.1357 0.6166 H 1 noname 0.0630 61 H16 -3.4793 3.4951 -0.3279 H 1 noname 0.0639 62 H17 -4.1184 -0.7729 0.6127 H 1 noname 0.0639 63 H18 4.7152 3.1645 -1.1754 H 1 noname 0.0493 64 H19 1.6970 3.8762 0.8331 H 1 noname 0.0459 65 H20 3.3597 4.7064 0.5008 H 1 noname 0.0459 66 H21 4.3036 5.2846 -2.1916 H 1 noname 0.0582 67 H22 3.4759 4.3251 -3.5911 H 1 noname 0.0582 68 H23 3.8316 1.1764 -2.4258 H 1 noname 0.0247 69 H24 2.9876 2.2850 -3.5334 H 1 noname 0.0247 70 H25 4.7660 2.2850 -3.4583 H 1 noname 0.0247 71 H26 0.7263 4.8907 -0.9565 H 1 noname 0.0580 72 H27 1.9737 6.2285 -0.4890 H 1 noname 0.0580 73 H28 -5.5475 2.5175 -0.4523 H 1 noname 0.1385 74 H29 -8.0486 1.8607 0.5526 H 1 noname 0.1401 75 H30 -6.5165 -0.9425 2.7058 H 1 noname 0.0874 76 H31 -11.4763 0.0656 2.8012 H 1 noname 0.0874 77 H32 -11.9750 -3.0035 4.0842 H 1 noname 0.0459 78 H33 -10.3568 -3.4554 3.2230 H 1 noname 0.0459 79 H34 -9.4363 -0.6209 5.7534 H 1 noname 0.0459 80 H35 -11.0138 -1.4768 6.3393 H 1 noname 0.0459 81 H36 -11.5241 -4.3346 5.8354 H 1 noname 0.0580 82 H37 -10.2904 -5.1704 4.6761 H 1 noname 0.0580 83 H38 -8.1798 -2.5290 6.1164 H 1 noname 0.0580 84 H39 -9.3773 -2.5697 7.5754 H 1 noname 0.0580 @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 23 20 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 2 39 34 36 1 40 35 37 1 41 36 38 2 42 37 39 2 43 38 39 1 44 39 40 1 45 40 41 1 46 40 42 1 47 41 43 1 48 42 44 1 49 43 45 1 50 44 45 1 51 5 46 1 52 5 47 1 53 6 48 1 54 6 49 1 55 10 50 1 56 10 51 1 57 10 52 1 58 15 53 1 59 15 54 1 60 15 55 1 61 16 56 1 62 16 57 1 63 16 58 1 64 18 59 1 65 19 60 1 66 21 61 1 67 22 62 1 68 23 63 1 69 24 64 1 70 24 65 1 71 26 66 1 72 26 67 1 73 27 68 1 74 27 69 1 75 27 70 1 76 28 71 1 77 28 72 1 78 29 73 1 79 33 74 1 80 36 75 1 81 37 76 1 82 41 77 1 83 41 78 1 84 42 79 1 85 42 80 1 86 43 81 1 87 43 82 1 88 44 83 1 89 44 84 1 @SUBSTRUCTURE 1 noname 1