@MOLECULE 50303294 81 86 1 SMALL USER_CHARGES @ATOM 1 O1 2.9789 4.2796 -9.7404 O.2 1 noname -0.2544 2 C1 1.7917 4.6624 -9.8216 C.2 1 noname 0.1197 3 N1 1.3286 5.1697 -10.9722 N.3 1 noname -0.1327 4 N2 0.9822 4.5655 -8.7582 N.3 1 noname -0.1235 5 C2 2.1381 5.2666 -12.0356 C.2 1 noname -0.0529 6 C3 1.4454 4.0582 -7.6077 C.2 1 noname -0.0033 7 C4 1.6577 5.7929 -13.2291 C.2 1 noname -0.0358 8 C5 3.4582 4.8409 -11.9453 C.2 1 noname -0.0358 9 C6 2.7865 4.2054 -7.2731 C.2 1 noname -0.0218 10 C7 0.5847 3.3847 -6.7487 C.2 1 noname -0.0218 11 C8 2.4974 5.8934 -14.3322 C.2 1 noname -0.0588 12 C9 4.2980 4.9415 -13.0484 C.2 1 noname -0.0588 13 C10 3.2669 3.6791 -6.0797 C.2 1 noname -0.0118 14 C11 1.0651 2.8585 -5.5552 C.2 1 noname -0.0118 15 C12 3.8175 5.4677 -14.2419 C.2 1 noname -0.0310 16 C13 2.4062 3.0057 -5.2207 C.2 1 noname -0.0180 17 N3 4.6271 5.5646 -15.3053 N.3 1 noname -0.1372 18 C14 2.8866 2.4795 -4.0272 C.2 1 noname 0.0745 19 C15 5.2769 6.8159 -15.2889 C.3 1 noname 0.0155 20 C16 3.8671 5.4452 -16.4869 C.3 1 noname -0.0084 21 N4 2.0533 1.8059 -3.1557 N.2 1 noname -0.2585 22 N5 4.1986 2.6098 -3.6747 N.2 1 noname -0.2430 23 C17 6.2011 6.9266 -16.5031 C.3 1 noname 0.0108 24 C18 2.4296 1.3097 -1.9234 C.2 1 noname 0.0576 25 C19 4.6466 2.0534 -2.5155 C.2 1 noname 0.1130 26 N6 6.8749 8.2239 -16.4860 N.3 1 noname -0.3080 27 N7 1.4498 0.9055 -1.0126 N.3 1 noname -0.0865 28 C20 3.8221 1.3748 -1.6259 C.2 1 noname -0.0170 29 N8 5.8765 2.0784 -1.9880 N.3 1 noname 0.0463 30 C21 7.7581 8.3297 -17.6463 C.3 1 noname -0.0136 31 C22 5.8774 9.2917 -16.5339 C.3 1 noname -0.0136 32 C23 0.1806 1.6594 -0.9568 C.3 1 noname 0.0310 33 C24 1.7708 -0.1836 -0.0864 C.3 1 noname 0.0310 34 C25 4.6314 1.0039 -0.5470 C.2 1 noname 0.0332 35 N9 5.8580 1.4637 -0.8425 N.2 1 noname -0.2893 36 C26 7.0092 2.6748 -2.5791 C.3 1 noname -0.0146 37 C27 -0.6121 1.4035 0.3769 C.3 1 noname 0.0713 38 C28 0.8915 -0.1391 1.2126 C.3 1 noname 0.0713 39 C29 7.1096 4.1341 -2.1307 C.3 1 noname -0.0473 40 O2 0.3644 1.1951 1.4262 O.3 1 noname -0.3721 41 C30 -1.3696 0.0563 0.3583 C.3 1 noname -0.0229 42 C31 -0.3895 -0.9498 1.0021 C.3 1 noname -0.0229 43 H1 0.3694 5.4790 -11.0378 H 1 noname 0.1385 44 H2 0.0230 4.8748 -8.8239 H 1 noname 0.1385 45 H3 0.6225 6.1267 -13.3000 H 1 noname 0.0639 46 H4 3.8350 4.4283 -11.0094 H 1 noname 0.0639 47 H5 3.4614 4.7335 -7.9467 H 1 noname 0.0639 48 H6 -0.4670 3.2693 -7.0110 H 1 noname 0.0639 49 H7 2.1207 6.3061 -15.2681 H 1 noname 0.0639 50 H8 5.3332 4.6077 -12.9775 H 1 noname 0.0639 51 H9 4.3185 3.7946 -5.8173 H 1 noname 0.0630 52 H10 0.3902 2.3304 -4.8817 H 1 noname 0.0630 53 H11 4.4829 7.5547 -15.3977 H 1 noname 0.0447 54 H12 5.8948 6.8082 -14.3910 H 1 noname 0.0447 55 H13 3.7183 4.3905 -16.7182 H 1 noname 0.0398 56 H14 2.8992 5.9264 -16.3466 H 1 noname 0.0398 57 H15 4.3962 5.9264 -17.3095 H 1 noname 0.0398 58 H16 6.9861 6.1791 -16.3880 H 1 noname 0.0443 59 H17 5.5742 6.9256 -17.3947 H 1 noname 0.0443 60 H18 8.0226 7.3310 -17.9938 H 1 noname 0.0394 61 H19 7.2469 8.8684 -18.4441 H 1 noname 0.0394 62 H20 8.6632 8.8684 -17.3660 H 1 noname 0.0394 63 H21 5.6066 9.5817 -15.5187 H 1 noname 0.0394 64 H22 6.2914 10.1523 -17.0594 H 1 noname 0.0394 65 H23 4.9907 8.9373 -17.0594 H 1 noname 0.0394 66 H24 0.4760 2.7086 -0.9616 H 1 noname 0.0462 67 H25 -0.4208 1.2588 -1.7728 H 1 noname 0.0462 68 H26 1.5113 -1.0950 -0.6251 H 1 noname 0.0462 69 H27 2.8034 -0.0022 0.2121 H 1 noname 0.0462 70 H28 4.3572 0.4582 0.3559 H 1 noname 0.0865 71 H29 7.8646 2.1349 -2.1730 H 1 noname 0.0487 72 H30 6.8156 2.6615 -3.6517 H 1 noname 0.0487 73 H31 -1.2706 2.2494 0.5741 H 1 noname 0.0616 74 H32 1.4997 -0.4528 2.0610 H 1 noname 0.0616 75 H33 7.1128 4.1802 -1.0416 H 1 noname 0.0247 76 H34 8.0317 4.5698 -2.5154 H 1 noname 0.0247 77 H35 6.2560 4.6921 -2.5154 H 1 noname 0.0247 78 H36 -2.2324 0.1496 1.0179 H 1 noname 0.0294 79 H37 -1.5087 -0.2338 -0.6831 H 1 noname 0.0294 80 H38 -0.1742 -1.7277 0.2695 H 1 noname 0.0294 81 H39 -0.7781 -1.2186 1.9843 H 1 noname 0.0294 @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 21 24 1 26 22 25 2 27 23 26 1 28 24 27 1 29 24 28 2 30 25 29 1 31 25 28 1 32 26 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 29 36 1 39 32 37 1 40 33 38 1 41 34 35 2 42 36 39 1 43 37 40 1 44 37 41 1 45 38 42 1 46 38 40 1 47 41 42 1 48 3 43 1 49 4 44 1 50 7 45 1 51 8 46 1 52 9 47 1 53 10 48 1 54 11 49 1 55 12 50 1 56 13 51 1 57 14 52 1 58 19 53 1 59 19 54 1 60 20 55 1 61 20 56 1 62 20 57 1 63 23 58 1 64 23 59 1 65 30 60 1 66 30 61 1 67 30 62 1 68 31 63 1 69 31 64 1 70 31 65 1 71 32 66 1 72 32 67 1 73 33 68 1 74 33 69 1 75 34 70 1 76 36 71 1 77 36 72 1 78 37 73 1 79 38 74 1 80 39 75 1 81 39 76 1 82 39 77 1 83 41 78 1 84 41 79 1 85 42 80 1 86 42 81 1 @SUBSTRUCTURE 1 noname 1