@MOLECULE 50315070 91 97 1 SMALL USER_CHARGES @ATOM 1 O1 13.8172 10.5891 -0.6838 O.2 1 noname -0.2544 2 C1 12.6791 10.0728 -0.7108 C.2 1 noname 0.1202 3 N1 12.4418 8.7414 -1.1744 N.3 1 noname -0.1234 4 N2 11.5128 10.7575 -0.2841 N.3 1 noname -0.1232 5 C2 13.0610 8.2296 -2.2670 C.2 1 noname -0.0027 6 C3 11.3636 12.1008 -0.2742 C.2 1 noname -0.0050 7 C4 12.8430 8.7861 -3.5750 C.2 1 noname -0.0217 8 C5 13.9729 7.1468 -2.0311 C.2 1 noname -0.0217 9 C6 11.1305 12.6922 1.0147 C.2 1 noname -0.0197 10 C7 11.3692 12.8283 -1.5017 C.2 1 noname -0.0197 11 C8 13.6065 8.2754 -4.6545 C.2 1 noname -0.0112 12 C9 14.7347 6.6472 -3.1282 C.2 1 noname -0.0112 13 C10 10.8546 14.0879 1.0644 C.2 1 noname -0.0094 14 C11 11.0677 14.2159 -1.4650 C.2 1 noname -0.0094 15 C12 14.5699 7.2204 -4.4380 C.2 1 noname -0.0179 16 C13 10.7872 14.7939 -0.1879 C.2 1 noname -0.0108 17 C14 15.3372 6.7406 -5.5590 C.2 1 noname 0.0825 18 C15 10.3021 16.1669 -0.3480 C.2 1 noname 0.0139 19 N3 16.1565 5.6285 -5.5012 N.2 1 noname -0.2149 20 N4 15.2237 7.3528 -6.7747 N.2 1 noname -0.2363 21 O2 10.7250 16.9146 -1.2561 O.2 1 noname -0.2951 22 N5 9.2794 16.6210 0.6293 N.3 1 noname -0.0679 23 C16 16.8092 5.1692 -6.6072 C.2 1 noname 0.0996 24 C17 15.8567 6.9162 -7.8941 C.2 1 noname 0.0720 25 C18 9.0987 18.0857 0.5910 C.3 1 noname 0.0076 26 C19 8.0425 15.8360 1.0078 C.3 1 noname 0.0076 27 N6 16.6445 5.8323 -7.7724 N.2 1 noname -0.2227 28 N7 17.4774 3.9793 -6.7450 N.3 1 noname -0.0502 29 C20 15.6198 7.5337 -9.2123 C.3 1 noname 0.0868 30 C21 9.0509 18.4145 2.1132 C.3 1 noname -0.0241 31 C22 7.8357 16.0591 2.5310 C.3 1 noname -0.0241 32 C23 16.8088 2.7273 -6.5565 C.3 1 noname 0.0412 33 C24 18.6736 3.7866 -7.5315 C.3 1 noname 0.0412 34 C25 14.3979 6.8266 -9.8864 C.3 1 noname -0.0195 35 C26 16.9120 7.5629 -10.1032 C.3 1 noname -0.0195 36 C27 8.1165 17.5334 2.9962 C.3 1 noname 0.0115 37 C28 17.7082 1.7971 -5.6580 C.3 1 noname 0.0628 38 C29 16.7920 2.2870 -8.0457 C.3 1 noname -0.0332 39 C30 19.6994 2.9287 -6.6980 C.3 1 noname 0.0628 40 C31 18.0322 2.9806 -8.6900 C.3 1 noname -0.0332 41 C32 14.2118 7.3671 -11.3349 C.3 1 noname 0.0474 42 C33 16.5578 8.0252 -11.5460 C.3 1 noname 0.0474 43 N8 8.6119 17.5244 4.3717 N.3 1 noname -0.3062 44 O3 19.0671 1.6937 -6.2108 O.3 1 noname -0.3780 45 O4 15.4492 7.2552 -12.0914 O.3 1 noname -0.3812 46 C34 8.6288 18.8904 4.8925 C.3 1 noname -0.0133 47 C35 9.9669 16.9760 4.3981 C.3 1 noname -0.0133 48 H1 11.7973 8.1245 -0.7010 H 1 noname 0.1385 49 H2 10.7111 10.2385 0.0444 H 1 noname 0.1385 50 H3 12.1141 9.5785 -3.7446 H 1 noname 0.0639 51 H4 14.0848 6.7121 -1.0377 H 1 noname 0.0639 52 H5 11.1621 12.0991 1.9286 H 1 noname 0.0639 53 H6 11.5986 12.3353 -2.4464 H 1 noname 0.0639 54 H7 13.4532 8.6934 -5.6495 H 1 noname 0.0630 55 H8 15.4393 5.8315 -2.9665 H 1 noname 0.0630 56 H9 10.7018 14.5931 2.0181 H 1 noname 0.0631 57 H10 11.0522 14.8115 -2.3778 H 1 noname 0.0631 58 H11 9.9981 18.5214 0.1559 H 1 noname 0.0436 59 H12 8.1244 18.2900 0.1470 H 1 noname 0.0436 60 H13 7.2020 16.2929 0.4855 H 1 noname 0.0436 61 H14 8.2731 14.7821 0.8522 H 1 noname 0.0436 62 H15 15.3724 8.5764 -9.0135 H 1 noname 0.0386 63 H16 10.0585 18.2172 2.4792 H 1 noname 0.0296 64 H17 8.6359 19.4206 2.1746 H 1 noname 0.0296 65 H18 6.7757 15.8815 2.7131 H 1 noname 0.0296 66 H19 8.5846 15.4390 3.0235 H 1 noname 0.0296 67 H20 15.8371 2.8016 -6.0683 H 1 noname 0.0496 68 H21 19.1814 4.7069 -7.8201 H 1 noname 0.0496 69 H22 14.6553 5.7714 -9.9776 H 1 noname 0.0297 70 H23 13.5122 7.1251 -9.3256 H 1 noname 0.0297 71 H24 17.5656 8.3283 -9.6849 H 1 noname 0.0297 72 H25 17.2612 6.5336 -10.1854 H 1 noname 0.0297 73 H26 7.1513 18.0393 2.9732 H 1 noname 0.0467 74 H27 17.8282 2.2858 -4.6911 H 1 noname 0.0583 75 H28 17.2991 0.7883 -5.7118 H 1 noname 0.0583 76 H29 16.9613 1.2106 -8.0734 H 1 noname 0.0284 77 H30 15.8986 2.7102 -8.5047 H 1 noname 0.0284 78 H31 20.4863 2.6001 -7.3770 H 1 noname 0.0583 79 H32 19.9541 3.4942 -5.8017 H 1 noname 0.0583 80 H33 17.6703 3.6944 -9.4300 H 1 noname 0.0284 81 H34 18.7371 2.2024 -8.9826 H 1 noname 0.0284 82 H35 13.5041 6.7129 -11.8441 H 1 noname 0.0566 83 H36 14.0132 8.4367 -11.2663 H 1 noname 0.0566 84 H37 16.1897 9.0492 -11.4822 H 1 noname 0.0566 85 H38 17.4093 7.7910 -12.1849 H 1 noname 0.0566 86 H39 8.6285 18.8638 5.9822 H 1 noname 0.0394 87 H40 9.5252 19.4019 4.5418 H 1 noname 0.0394 88 H41 7.7454 19.4239 4.5418 H 1 noname 0.0394 89 H42 10.2864 16.8466 5.4321 H 1 noname 0.0394 90 H43 9.9783 16.0112 3.8909 H 1 noname 0.0394 91 H44 10.6461 17.6611 3.8909 H 1 noname 0.0394 @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 2 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 2 26 22 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 1 34 28 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 36 1 40 32 37 1 41 32 38 1 42 33 39 1 43 33 40 1 44 34 41 1 45 35 42 1 46 36 43 1 47 37 44 1 48 38 40 1 49 39 44 1 50 41 45 1 51 42 45 1 52 43 46 1 53 43 47 1 54 3 48 1 55 4 49 1 56 7 50 1 57 8 51 1 58 9 52 1 59 10 53 1 60 11 54 1 61 12 55 1 62 13 56 1 63 14 57 1 64 25 58 1 65 25 59 1 66 26 60 1 67 26 61 1 68 29 62 1 69 30 63 1 70 30 64 1 71 31 65 1 72 31 66 1 73 32 67 1 74 33 68 1 75 34 69 1 76 34 70 1 77 35 71 1 78 35 72 1 79 36 73 1 80 37 74 1 81 37 75 1 82 38 76 1 83 38 77 1 84 39 78 1 85 39 79 1 86 40 80 1 87 40 81 1 88 41 82 1 89 41 83 1 90 42 84 1 91 42 85 1 92 46 86 1 93 46 87 1 94 46 88 1 95 47 89 1 96 47 90 1 97 47 91 1 @SUBSTRUCTURE 1 noname 1