@MOLECULE 50316268 84 89 1 SMALL USER_CHARGES @ATOM 1 O1 11.6275 -6.9152 0.6488 O.2 1 noname -0.2746 2 C1 10.5091 -6.4090 0.8840 C.2 1 noname 0.0386 3 N1 10.4277 -5.2015 1.4592 N.3 1 noname -0.1343 4 N2 9.3914 -7.0739 0.5608 N.3 1 noname -0.0576 5 C2 9.2288 -4.6589 1.7114 C.2 1 noname -0.0033 6 C3 9.3898 -7.9584 -0.5373 C.3 1 noname 0.0167 7 C4 8.1272 -5.5329 1.9861 C.2 1 noname -0.0222 8 C5 9.1074 -3.2318 1.6938 C.2 1 noname -0.0222 9 C6 8.0009 -8.5823 -0.6875 C.3 1 noname 0.0107 10 C7 6.8510 -4.9508 2.2500 C.2 1 noname -0.0118 11 C8 7.8312 -2.6698 1.9581 C.2 1 noname -0.0118 12 N3 7.9992 -9.4994 -1.8261 N.3 1 noname -0.3080 13 C9 6.6869 -3.5184 2.2343 C.2 1 noname -0.0184 14 C10 6.6720 -10.0955 -1.9697 C.3 1 noname -0.0136 15 C11 8.3378 -8.7648 -3.0440 C.3 1 noname -0.0136 16 C12 5.4142 -2.9338 2.4961 C.2 1 noname 0.0746 17 N4 5.2922 -1.5741 2.4350 N.2 1 noname -0.2583 18 N5 4.2967 -3.6430 2.8383 N.2 1 noname -0.2427 19 C13 4.1654 -0.8858 2.7225 C.2 1 noname 0.0576 20 C14 3.1338 -3.0044 3.1251 C.2 1 noname 0.1132 21 N6 4.2546 0.4581 2.7305 N.3 1 noname -0.0868 22 C15 3.0330 -1.6264 3.0878 C.2 1 noname -0.0167 23 N7 1.9308 -3.4413 3.5041 N.3 1 noname 0.0477 24 C16 3.8879 1.2012 1.5448 C.3 1 noname 0.0281 25 C17 4.9161 1.0285 3.8777 C.3 1 noname 0.0281 26 C18 1.7611 -1.2552 3.4880 C.2 1 noname 0.0335 27 N8 1.1516 -2.4356 3.7361 N.2 1 noname -0.2883 28 C19 1.5890 -4.8268 3.5283 C.3 1 noname -0.0043 29 C20 4.8934 2.3694 1.2931 C.3 1 noname 0.0599 30 C21 6.2457 1.6292 3.3333 C.3 1 noname 0.0599 31 C22 2.1250 -5.5437 4.8304 C.3 1 noname -0.0195 32 C23 0.0807 -5.0569 3.1440 C.3 1 noname -0.0195 33 O2 6.1704 2.2383 1.9982 O.3 1 noname -0.3786 34 C24 1.1051 -6.4896 5.5536 C.3 1 noname 0.0004 35 C25 -0.8273 -5.1414 4.4054 C.3 1 noname 0.0004 36 N9 -0.3371 -6.0788 5.4696 N.3 1 noname -0.2988 37 C26 -0.7867 -5.6080 6.7786 C.3 1 noname 0.0234 38 C27 -0.6426 -6.6814 7.7577 C.2 1 noname -0.0487 39 C28 -1.0087 -6.4682 9.0816 C.2 1 noname -0.0531 40 C29 -0.1393 -7.9164 7.3661 C.2 1 noname -0.0531 41 C30 -0.8715 -7.4901 10.0138 C.2 1 noname -0.0595 42 C31 -0.0021 -8.9383 8.2982 C.2 1 noname -0.0595 43 C32 -0.3682 -8.7252 9.6221 C.2 1 noname -0.0613 44 H1 11.2702 -4.7004 1.7028 H 1 noname 0.1384 45 H2 8.5724 -6.9127 1.1295 H 1 noname 0.1324 46 H3 9.5782 -7.3341 -1.4108 H 1 noname 0.0446 47 H4 10.0908 -8.7496 -0.2715 H 1 noname 0.0446 48 H5 8.2569 -6.6151 1.9942 H 1 noname 0.0639 49 H6 9.9635 -2.5904 1.4847 H 1 noname 0.0639 50 H7 7.8198 -9.1976 0.1938 H 1 noname 0.0443 51 H8 7.3072 -7.7821 -0.9455 H 1 noname 0.0443 52 H9 6.0019 -5.6001 2.4635 H 1 noname 0.0630 53 H10 7.7298 -1.5845 1.9491 H 1 noname 0.0630 54 H11 6.2501 -10.2851 -0.9827 H 1 noname 0.0394 55 H12 6.0235 -9.4112 -2.5168 H 1 noname 0.0394 56 H13 6.7529 -11.0349 -2.5168 H 1 noname 0.0394 57 H14 8.5603 -9.4708 -3.8441 H 1 noname 0.0394 58 H15 7.4954 -8.1380 -3.3364 H 1 noname 0.0394 59 H16 9.2103 -8.1380 -2.8596 H 1 noname 0.0394 60 H17 3.9865 0.4923 0.7227 H 1 noname 0.0459 61 H18 2.9164 1.6398 1.7727 H 1 noname 0.0459 62 H19 4.2799 1.8417 4.2270 H 1 noname 0.0459 63 H20 5.1519 0.1970 4.5419 H 1 noname 0.0459 64 H21 1.3349 -0.2568 3.5858 H 1 noname 0.0865 65 H22 2.1723 -5.2323 2.7016 H 1 noname 0.0528 66 H23 5.1621 2.3343 0.2373 H 1 noname 0.0580 67 H24 4.4440 3.2700 1.7114 H 1 noname 0.0580 68 H25 6.5052 2.4579 3.9921 H 1 noname 0.0580 69 H26 6.9361 0.7949 3.2092 H 1 noname 0.0580 70 H27 2.9325 -6.1946 4.4952 H 1 noname 0.0299 71 H28 2.3295 -4.7439 5.5422 H 1 noname 0.0299 72 H29 -0.2393 -4.1681 2.6000 H 1 noname 0.0299 73 H30 0.0284 -6.0358 2.6675 H 1 noname 0.0299 74 H31 1.1491 -7.4442 5.0293 H 1 noname 0.0431 75 H32 1.3427 -6.4399 6.6162 H 1 noname 0.0431 76 H33 -0.8032 -4.1546 4.8677 H 1 noname 0.0431 77 H34 -1.7753 -5.5647 4.0734 H 1 noname 0.0431 78 H35 -0.1032 -4.8141 7.0797 H 1 noname 0.0481 79 H36 -1.8538 -5.4041 6.6906 H 1 noname 0.0481 80 H37 -1.4033 -5.4997 9.3888 H 1 noname 0.0626 81 H38 0.1477 -8.0836 6.3279 H 1 noname 0.0626 82 H39 -1.1585 -7.3230 11.0520 H 1 noname 0.0622 83 H40 0.3925 -9.9069 7.9911 H 1 noname 0.0622 84 H41 -0.2606 -9.5265 10.3531 H 1 noname 0.0622 @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 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 18 20 2 21 19 21 1 22 19 22 2 23 20 23 1 24 20 22 1 25 21 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 23 28 1 30 24 29 1 31 25 30 1 32 26 27 2 33 28 31 1 34 28 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 35 1 39 34 36 1 40 35 36 1 41 36 37 1 42 37 38 1 43 38 39 2 44 38 40 1 45 39 41 1 46 40 42 2 47 41 43 2 48 42 43 1 49 3 44 1 50 4 45 1 51 6 46 1 52 6 47 1 53 7 48 1 54 8 49 1 55 9 50 1 56 9 51 1 57 10 52 1 58 11 53 1 59 14 54 1 60 14 55 1 61 14 56 1 62 15 57 1 63 15 58 1 64 15 59 1 65 24 60 1 66 24 61 1 67 25 62 1 68 25 63 1 69 26 64 1 70 28 65 1 71 29 66 1 72 29 67 1 73 30 68 1 74 30 69 1 75 31 70 1 76 31 71 1 77 32 72 1 78 32 73 1 79 34 74 1 80 34 75 1 81 35 76 1 82 35 77 1 83 37 78 1 84 37 79 1 85 39 80 1 86 40 81 1 87 41 82 1 88 42 83 1 89 43 84 1 @SUBSTRUCTURE 1 noname 1