@MOLECULE 50314341 80 86 1 SMALL USER_CHARGES @ATOM 1 O1 1.8948 -1.3015 -0.0301 O.2 1 noname -0.2814 2 C1 1.2983 -0.2240 -0.2439 C.2 1 noname 0.1034 3 C2 0.0949 0.3367 0.3310 C.2 1 noname 0.0282 4 C3 1.5843 0.8626 -1.1413 C.2 1 noname 0.0581 5 C4 -0.2566 1.5200 -0.3341 C.2 1 noname 0.0458 6 C5 -0.6727 -0.1466 1.4124 C.2 1 noname 0.0207 7 O2 0.6417 1.8095 -1.2974 O.3 1 noname -0.1846 8 C6 2.7812 0.9269 -1.7582 C.2 1 noname 0.0299 9 C7 -1.4057 2.2942 -0.0220 C.2 1 noname -0.0014 10 C8 -1.8213 0.6372 1.7751 C.2 1 noname -0.0134 11 C9 3.2887 1.9450 -2.5438 C.2 1 noname -0.0168 12 C10 -2.1875 1.8113 1.0599 C.2 1 noname -0.0026 13 N1 -2.6588 0.3926 2.7988 N.3 1 noname -0.1269 14 C11 4.4626 1.9452 -3.3194 C.2 1 noname -0.0337 15 C12 2.7805 3.2449 -2.6389 C.2 1 noname -0.0980 16 C13 -2.3195 -0.3959 3.9221 C.2 1 noname 0.1208 17 C14 5.4328 0.9709 -3.6979 C.2 1 noname -0.0062 18 C15 4.6106 3.2648 -3.7637 C.2 1 noname 0.0770 19 N2 3.5897 4.0250 -3.3712 N.3 1 noname -0.0242 20 O3 -1.1909 -0.9236 4.0237 O.2 1 noname -0.2543 21 N3 -3.2961 -0.5671 4.9234 N.3 1 noname -0.1180 22 N4 5.2982 -0.3546 -3.3706 N.3 1 noname -0.1279 23 C16 6.5578 1.3967 -4.4899 C.2 1 noname -0.0626 24 N5 5.7015 3.6311 -4.5013 N.2 1 noname -0.2869 25 C17 3.3963 5.3896 -3.6688 C.3 1 noname -0.0597 26 C18 -3.0226 -1.3133 6.0573 C.2 1 noname 0.0128 27 C19 4.0609 -1.0272 -3.7486 C.3 1 noname 0.0038 28 C20 6.3772 -1.0864 -2.7279 C.3 1 noname 0.0038 29 C21 6.6781 2.7505 -4.8712 C.2 1 noname -0.0081 30 C22 -4.0426 -1.4634 7.0289 C.2 1 noname 0.0221 31 C23 -1.7277 -1.9486 6.2891 C.2 1 noname -0.0159 32 C24 4.1563 -2.5344 -4.0907 C.3 1 noname -0.0288 33 C25 6.8330 -2.2318 -3.6648 C.3 1 noname -0.0288 34 N6 -3.7315 -2.2091 8.1360 N.2 1 noname -0.2473 35 C26 -1.4206 -2.7143 7.4344 C.2 1 noname -0.0194 36 C27 5.6216 -3.0280 -4.2439 C.3 1 noname 0.0353 37 C28 -2.4989 -2.8156 8.3594 C.2 1 noname -0.0041 38 C29 5.7383 -4.5171 -3.9008 C.2 1 noname 0.0435 39 O4 5.5092 -4.9507 -2.7510 O.2 1 noname -0.2942 40 N7 6.1395 -5.4154 -5.0137 N.3 1 noname -0.0692 41 C30 6.9463 -6.5275 -4.4411 C.3 1 noname 0.0058 42 C31 6.5782 -4.8681 -6.3590 C.3 1 noname 0.0058 43 C32 8.4858 -6.2759 -4.4396 C.3 1 noname -0.0399 44 C33 8.0640 -5.0526 -6.7795 C.3 1 noname -0.0399 45 C34 9.0143 -5.3705 -5.5923 C.3 1 noname -0.0508 46 H1 -0.3968 -1.0639 1.9326 H 1 noname 0.0648 47 H2 3.4132 0.0525 -1.6036 H 1 noname 0.0658 48 H3 -1.6693 3.1962 -0.5743 H 1 noname 0.0651 49 H4 -3.0882 2.3537 1.3475 H 1 noname 0.0640 50 H5 -3.5730 0.8150 2.7215 H 1 noname 0.1385 51 H6 1.8559 3.6099 -2.1917 H 1 noname 0.0798 52 H7 -4.2095 -0.1469 4.8267 H 1 noname 0.1385 53 H8 7.3246 0.6883 -4.8034 H 1 noname 0.0655 54 H9 3.3160 5.9560 -2.7410 H 1 noname 0.0436 55 H10 4.2428 5.7587 -4.2478 H 1 noname 0.0436 56 H11 2.4805 5.5090 -4.2478 H 1 noname 0.0436 57 H12 3.4398 -0.9535 -2.8559 H 1 noname 0.0435 58 H13 3.7584 -0.5224 -4.6661 H 1 noname 0.0435 59 H14 7.2016 -0.3794 -2.6352 H 1 noname 0.0435 60 H15 5.9413 -1.5353 -1.8354 H 1 noname 0.0435 61 H16 7.5253 3.1160 -5.4514 H 1 noname 0.0840 62 H17 -5.0334 -1.0202 6.9282 H 1 noname 0.0856 63 H18 -0.9312 -1.8435 5.5525 H 1 noname 0.0640 64 H19 3.7472 -3.0638 -3.2302 H 1 noname 0.0287 65 H20 3.6944 -2.6493 -5.0713 H 1 noname 0.0287 66 H21 7.3202 -1.7521 -4.5138 H 1 noname 0.0287 67 H22 7.3899 -2.9300 -3.0400 H 1 noname 0.0287 68 H23 -0.4477 -3.1809 7.5891 H 1 noname 0.0639 69 H24 5.7572 -2.8311 -5.3074 H 1 noname 0.0398 70 H25 -2.3750 -3.3838 9.2813 H 1 noname 0.0839 71 H26 6.6391 -6.5846 -3.3968 H 1 noname 0.0435 72 H27 6.7693 -7.3713 -5.1081 H 1 noname 0.0435 73 H28 5.9991 -5.4391 -7.0847 H 1 noname 0.0435 74 H29 6.4337 -3.7912 -6.2725 H 1 noname 0.0435 75 H30 8.6910 -5.7267 -3.5207 H 1 noname 0.0280 76 H31 8.9414 -7.2523 -4.6043 H 1 noname 0.0280 77 H32 8.0852 -5.9331 -7.4216 H 1 noname 0.0280 78 H33 8.3863 -4.0867 -7.1683 H 1 noname 0.0280 79 H34 9.2063 -4.4050 -5.1243 H 1 noname 0.0267 80 H35 9.8350 -5.9336 -6.0367 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 33 36 1 41 34 37 2 42 35 37 1 43 36 38 1 44 38 39 2 45 38 40 1 46 40 41 1 47 40 42 1 48 41 43 1 49 42 44 1 50 43 45 1 51 44 45 1 52 6 46 1 53 8 47 1 54 9 48 1 55 12 49 1 56 13 50 1 57 15 51 1 58 21 52 1 59 23 53 1 60 25 54 1 61 25 55 1 62 25 56 1 63 27 57 1 64 27 58 1 65 28 59 1 66 28 60 1 67 29 61 1 68 30 62 1 69 31 63 1 70 32 64 1 71 32 65 1 72 33 66 1 73 33 67 1 74 35 68 1 75 36 69 1 76 37 70 1 77 41 71 1 78 41 72 1 79 42 73 1 80 42 74 1 81 43 75 1 82 43 76 1 83 44 77 1 84 44 78 1 85 45 79 1 86 45 80 1 @SUBSTRUCTURE 1 noname 1