@MOLECULE 127383 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 7.0355 0.4817 2.2384 O.2 1 noname -0.2509 2 C1 5.8381 0.7999 2.4044 C.2 1 noname 0.1315 3 N1 5.1202 1.5897 1.5594 N.3 1 noname -0.0966 4 N2 5.0767 0.4098 3.4441 N.3 1 noname -0.1028 5 C2 3.8796 1.7155 2.0818 C.2 1 noname 0.0661 6 C3 5.5289 2.1587 0.2986 C.3 1 noname 0.0261 7 C4 3.8850 0.9944 3.2829 C.2 1 noname 0.0538 8 C5 5.4606 -0.4468 4.4961 C.3 1 noname 0.0008 9 C6 2.7100 2.3633 1.6341 C.2 1 noname 0.0544 10 C7 5.8921 3.6848 0.3948 C.3 1 noname -0.0232 11 C8 6.4478 1.2517 -0.5870 C.3 1 noname -0.0232 12 C9 2.7713 0.9777 4.1416 C.2 1 noname 0.0381 13 N3 2.5563 2.9429 0.4088 N.2 1 noname -0.2159 14 C10 1.5926 2.3502 2.5284 C.2 1 noname 0.0284 15 C11 7.1313 4.1176 -0.4451 C.3 1 noname 0.0073 16 C12 7.9397 1.6424 -0.3731 C.3 1 noname 0.0073 17 N4 1.6752 1.6872 3.7263 N.2 1 noname -0.2296 18 C13 1.3727 3.5075 0.0149 C.2 1 noname 0.0261 19 C14 0.3845 2.9640 2.1579 C.2 1 noname 0.0051 20 N5 8.2274 3.1002 -0.5470 N.3 1 noname -0.0637 21 C15 1.2806 4.0521 -1.2807 C.2 1 noname -0.0027 22 C16 0.2662 3.5510 0.8958 C.2 1 noname -0.0011 23 C17 9.4812 3.5016 -0.7971 C.2 1 noname 0.0518 24 C18 2.4541 4.6030 -1.9050 C.2 1 noname 0.0165 25 C19 0.0260 4.0625 -1.9950 C.2 1 noname -0.0083 26 O2 10.4014 2.6600 -0.8837 O.2 1 noname -0.2885 27 C20 9.7725 4.9220 -0.9685 C.3 1 noname 0.0846 28 N6 2.3072 5.1255 -3.1700 N.2 1 noname -0.2409 29 C21 -0.0967 4.6163 -3.2959 C.2 1 noname 0.0072 30 N7 10.7367 5.3474 0.0448 N.3 1 noname -0.3182 31 C22 10.3592 5.1578 -2.3617 C.3 1 noname -0.0388 32 C23 8.4819 5.7294 -0.8152 C.3 1 noname -0.0388 33 C24 1.0995 5.1432 -3.8512 C.2 1 noname 0.0346 34 C25 -1.1288 4.2057 -4.1316 C.2 1 noname -0.0389 35 C26 1.0647 5.6718 -5.1363 C.2 1 noname -0.0151 36 C27 -0.9901 4.3108 -5.5107 C.2 1 noname -0.0590 37 C28 0.0049 5.2340 -5.9964 C.2 1 noname -0.0514 38 H1 4.5708 2.1039 -0.2184 H 1 noname 0.0477 39 H2 5.3455 -1.4838 4.1807 H 1 noname 0.0404 40 H3 6.5027 -0.2595 4.7554 H 1 noname 0.0404 41 H4 4.8306 -0.2595 5.3656 H 1 noname 0.0404 42 H5 5.0465 4.2187 -0.0389 H 1 noname 0.0296 43 H6 6.1709 3.8582 1.4342 H 1 noname 0.0296 44 H7 6.3363 0.2328 -0.2159 H 1 noname 0.0296 45 H8 6.2112 1.4823 -1.6257 H 1 noname 0.0296 46 H9 2.7582 0.4381 5.0885 H 1 noname 0.0857 47 H10 6.7769 4.2460 -1.4679 H 1 noname 0.0436 48 H11 7.5812 4.9570 0.0851 H 1 noname 0.0436 49 H12 8.1673 1.4339 0.6723 H 1 noname 0.0436 50 H13 8.5052 1.1482 -1.1630 H 1 noname 0.0436 51 H14 -0.4591 2.9847 2.8479 H 1 noname 0.0646 52 H15 -0.6678 4.0319 0.6051 H 1 noname 0.0646 53 H16 3.4346 4.6240 -1.4293 H 1 noname 0.0846 54 H17 -0.8643 3.6350 -1.5337 H 1 noname 0.0637 55 H18 11.4229 4.6941 0.3948 H 1 noname 0.1194 56 H19 10.7167 6.2946 0.3948 H 1 noname 0.1194 57 H20 10.5600 4.1985 -2.8385 H 1 noname 0.0254 58 H21 9.6475 5.7215 -2.9649 H 1 noname 0.0254 59 H22 11.2880 5.7215 -2.2742 H 1 noname 0.0254 60 H23 8.2627 5.8665 0.2437 H 1 noname 0.0254 61 H24 8.6038 6.7029 -1.2900 H 1 noname 0.0254 62 H25 7.6598 5.1939 -1.2900 H 1 noname 0.0254 63 H26 -2.0470 3.8013 -3.7055 H 1 noname 0.0629 64 H27 1.8239 6.3877 -5.4511 H 1 noname 0.0645 65 H28 -1.6192 3.7096 -6.1671 H 1 noname 0.0622 66 H29 -0.0443 5.6035 -7.0207 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 2 30 23 27 1 31 24 28 2 32 25 29 1 33 27 30 1 34 27 31 1 35 27 32 1 36 28 33 1 37 29 34 2 38 29 33 1 39 33 35 2 40 34 36 1 41 35 37 1 42 36 37 2 43 6 38 1 44 8 39 1 45 8 40 1 46 8 41 1 47 10 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 12 46 1 52 15 47 1 53 15 48 1 54 16 49 1 55 16 50 1 56 19 51 1 57 22 52 1 58 24 53 1 59 25 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 32 61 1 67 32 62 1 68 34 63 1 69 35 64 1 70 36 65 1 71 37 66 1 @SUBSTRUCTURE 1 noname 1