@MOLECULE 35606 69 75 1 SMALL USER_CHARGES @ATOM 1 O1 2.5431 -3.1141 1.0633 O.3 1 noname -0.3786 2 C1 2.4130 -2.0312 0.0890 C.3 1 noname 0.0599 3 C2 1.7819 -3.0379 2.3145 C.3 1 noname 0.0599 4 C3 0.9245 -1.6654 -0.2062 C.3 1 noname 0.0281 5 C4 0.4039 -2.3183 2.2026 C.3 1 noname 0.0281 6 N1 0.0508 -2.2192 0.8065 N.3 1 noname -0.0868 7 C5 -1.1153 -2.7944 0.4508 C.2 1 noname 0.0577 8 N2 -1.1884 -4.1518 0.3651 N.2 1 noname -0.2581 9 C6 -2.3104 -2.0732 0.2450 C.2 1 noname -0.0165 10 C7 -2.3464 -4.8451 0.1334 C.2 1 noname 0.0746 11 C8 -3.4826 -2.7728 0.0320 C.2 1 noname 0.1132 12 C9 -2.6167 -0.7197 0.2187 C.2 1 noname 0.0335 13 N3 -3.4919 -4.1202 -0.0183 N.2 1 noname -0.2425 14 C10 -2.3584 -6.2697 0.0791 C.2 1 noname -0.0169 15 N4 -4.4590 -1.8750 -0.0947 N.3 1 noname 0.0477 16 N5 -3.9423 -0.6922 -0.0068 N.2 1 noname -0.2883 17 C11 -3.5978 -6.9538 -0.1289 C.2 1 noname -0.0004 18 C12 -1.1363 -7.0016 0.2372 C.2 1 noname -0.0110 19 C13 -5.8398 -2.2238 -0.2146 C.3 1 noname -0.0043 20 C14 -3.5830 -8.3610 -0.1794 C.2 1 noname 0.0082 21 C15 -1.0962 -8.4129 0.1911 C.2 1 noname -0.0035 22 C16 -6.2367 -2.6906 -1.6617 C.3 1 noname -0.0195 23 C17 -6.7663 -1.1826 0.4905 C.3 1 noname -0.0195 24 C18 -2.3329 -9.0760 -0.0207 C.2 1 noname 0.0473 25 C19 -4.7774 -9.0932 -0.3869 C.2 1 noname -0.0294 26 C20 -7.5466 -2.0684 -2.2426 C.3 1 noname 0.0004 27 C21 -7.3102 -0.1377 -0.5226 C.3 1 noname 0.0004 28 N6 -2.3541 -10.4440 -0.0796 N.2 1 noname -0.2461 29 C22 -4.7447 -10.5089 -0.4394 C.2 1 noname -0.0328 30 N7 -7.9010 -0.6978 -1.7687 N.3 1 noname -0.2988 31 C23 -3.5008 -11.1731 -0.2807 C.2 1 noname -0.0047 32 C24 -7.7263 0.2564 -2.8625 C.3 1 noname 0.0234 33 C25 -8.5962 -0.1140 -3.9750 C.2 1 noname -0.0487 34 C26 -8.6041 0.6510 -5.1356 C.2 1 noname -0.0531 35 C27 -9.4164 -1.2316 -3.8737 C.2 1 noname -0.0531 36 C28 -9.4323 0.2983 -6.1948 C.2 1 noname -0.0595 37 C29 -10.2446 -1.5842 -4.9328 C.2 1 noname -0.0595 38 C30 -10.2526 -0.8192 -6.0934 C.2 1 noname -0.0613 39 H1 2.8702 -1.1661 0.5693 H 1 noname 0.0580 40 H2 2.8373 -2.4308 -0.8320 H 1 noname 0.0580 41 H3 1.5745 -4.0772 2.5690 H 1 noname 0.0580 42 H4 2.4023 -2.4291 2.9722 H 1 noname 0.0580 43 H5 0.8212 -0.5844 -0.1113 H 1 noname 0.0459 44 H6 0.6364 -2.1611 -1.1332 H 1 noname 0.0459 45 H7 -0.3538 -2.9595 2.6531 H 1 noname 0.0459 46 H8 0.5254 -1.2920 2.5491 H 1 noname 0.0459 47 H9 -1.9570 0.1384 0.3475 H 1 noname 0.0865 48 H10 -4.5365 -6.4125 -0.2469 H 1 noname 0.0637 49 H11 -0.2017 -6.4645 0.3986 H 1 noname 0.0631 50 H12 -5.8961 -3.1266 0.3937 H 1 noname 0.0528 51 H13 -0.1616 -8.9606 0.3123 H 1 noname 0.0645 52 H14 -5.4372 -2.3359 -2.3121 H 1 noname 0.0299 53 H15 -6.4383 -3.7586 -1.5786 H 1 noname 0.0299 54 H16 -7.6322 -1.7354 0.8549 H 1 noname 0.0299 55 H17 -6.1373 -0.6322 1.1902 H 1 noname 0.0299 56 H18 -5.7239 -8.5659 -0.5064 H 1 noname 0.0630 57 H19 -7.3768 -1.9481 -3.3125 H 1 noname 0.0431 58 H20 -8.3640 -2.6960 -1.8876 H 1 noname 0.0431 59 H21 -8.1405 0.3656 -0.0271 H 1 noname 0.0431 60 H22 -6.4484 0.4373 -0.8615 H 1 noname 0.0431 61 H23 -5.6609 -11.0774 -0.5991 H 1 noname 0.0638 62 H24 -3.4248 -12.2599 -0.3139 H 1 noname 0.0839 63 H25 -8.0767 1.2218 -2.4975 H 1 noname 0.0481 64 H26 -6.7008 0.1468 -3.2155 H 1 noname 0.0481 65 H27 -7.9609 1.5273 -5.2151 H 1 noname 0.0626 66 H28 -9.4102 -1.8314 -2.9636 H 1 noname 0.0626 67 H29 -9.4386 0.8982 -7.1048 H 1 noname 0.0622 68 H30 -10.8879 -2.4606 -4.8533 H 1 noname 0.0622 69 H31 -10.9020 -1.0958 -6.9239 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 1 27 20 25 2 28 21 24 1 29 22 26 1 30 23 27 1 31 24 28 2 32 25 29 1 33 26 30 1 34 27 30 1 35 28 31 1 36 29 31 2 37 30 32 1 38 32 33 1 39 33 34 2 40 33 35 1 41 34 36 1 42 35 37 2 43 36 38 2 44 37 38 1 45 2 39 1 46 2 40 1 47 3 41 1 48 3 42 1 49 4 43 1 50 4 44 1 51 5 45 1 52 5 46 1 53 12 47 1 54 17 48 1 55 18 49 1 56 19 50 1 57 21 51 1 58 22 52 1 59 22 53 1 60 23 54 1 61 23 55 1 62 25 56 1 63 26 57 1 64 26 58 1 65 27 59 1 66 27 60 1 67 29 61 1 68 31 62 1 69 32 63 1 70 32 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 37 68 1 75 38 69 1 @SUBSTRUCTURE 1 noname 1