@MOLECULE 21040 88 92 1 SMALL USER_CHARGES @ATOM 1 O1 5.1485 6.0619 -0.3697 O.2 1 noname -0.2567 2 C1 4.5062 7.0676 -0.7419 C.2 1 noname 0.1067 3 O2 4.9261 8.4244 -0.5128 O.3 1 noname -0.2022 4 C2 3.2534 7.0104 -1.4538 C.2 1 noname 0.0671 5 C3 5.2008 8.9754 -1.8094 C.3 1 noname 0.1011 6 C4 2.3558 6.2796 -0.7727 C.2 1 noname -0.0790 7 C5 3.2171 7.7415 -2.7351 C.3 1 noname 0.0695 8 C6 3.8496 9.2114 -2.6517 C.3 1 noname 0.0354 9 C7 6.3962 9.9546 -1.6550 C.3 1 noname 0.0741 10 N1 1.1379 5.8036 -0.8772 N.3 1 noname -0.1488 11 C8 1.8346 7.7862 -3.4461 C.2 1 noname 0.1807 12 C9 2.8172 10.2182 -2.1803 C.2 1 noname 0.0030 13 C10 4.3374 9.5597 -4.0985 C.3 1 noname -0.0521 14 O3 7.5266 9.2481 -1.1657 O.3 1 noname -0.3818 15 C11 0.3618 5.4609 -2.0022 C.3 1 noname 0.0277 16 C12 0.3138 6.4029 0.0974 C.3 1 noname 0.0157 17 O4 1.5444 7.1038 -4.4524 O.2 1 noname -0.2689 18 C13 0.8681 8.7670 -2.7668 C.2 1 noname 0.1418 19 C14 1.4529 9.9643 -2.1280 C.2 1 noname 0.0646 20 C15 3.2356 11.6077 -1.8316 C.3 1 noname 0.0903 21 C16 8.6197 10.1434 -1.0246 C.3 1 noname 0.0357 22 C17 -0.9420 4.9718 -1.5634 C.2 1 noname -0.0486 23 C18 0.8644 6.0937 1.4910 C.3 1 noname 0.0108 24 O5 -0.3647 8.5608 -2.7546 O.2 1 noname -0.2743 25 C19 0.4504 10.8629 -1.4569 C.3 1 noname -0.0041 26 O6 4.5602 12.0774 -1.9774 O.3 1 noname -0.2023 27 C20 2.5673 12.0912 -0.5224 C.3 1 noname -0.0136 28 C21 -2.1008 5.6264 -1.9642 C.2 1 noname -0.0530 29 C22 -1.0244 3.8515 -0.7447 C.2 1 noname -0.0530 30 N2 0.0100 6.7152 2.5015 N.3 1 noname -0.3080 31 C23 1.0282 12.1522 -0.7623 C.3 1 noname 0.0033 32 C24 -0.5076 10.2179 -0.4174 C.3 1 noname -0.0431 33 C25 4.8194 13.1254 -2.7880 C.2 1 noname 0.1405 34 C26 -3.3420 5.1608 -1.5465 C.2 1 noname -0.0594 35 C27 -2.2657 3.3858 -0.3269 C.2 1 noname -0.0594 36 C28 0.5361 6.4197 3.8332 C.3 1 noname -0.0136 37 C29 -1.3474 6.1847 2.3851 C.3 1 noname -0.0136 38 C30 0.4131 12.2048 0.6678 C.3 1 noname 0.0602 39 C31 0.7033 13.4139 -1.6325 C.3 1 noname -0.0565 40 C32 -0.6175 11.0900 0.8276 C.3 1 noname -0.0258 41 O7 5.9912 13.5409 -2.9171 O.2 1 noname -0.2548 42 C33 3.7309 13.7734 -3.5140 C.3 1 noname 0.0221 43 C34 -3.4245 4.0405 -0.7278 C.2 1 noname -0.0613 44 O8 -0.2373 13.4140 1.0616 O.3 1 noname -0.3924 45 H1 5.6706 8.2503 -2.4739 H 1 noname 0.0643 46 H2 2.7502 5.9661 0.1939 H 1 noname 0.0757 47 H3 3.8417 7.0555 -3.3073 H 1 noname 0.0450 48 H4 6.6838 10.3024 -2.6472 H 1 noname 0.0594 49 H5 6.1497 10.6751 -0.8751 H 1 noname 0.0594 50 H6 4.5235 8.6386 -4.6507 H 1 noname 0.0241 51 H7 3.5707 10.1414 -4.6102 H 1 noname 0.0241 52 H8 5.2574 10.1414 -4.0415 H 1 noname 0.0241 53 H9 0.1944 6.3887 -2.5492 H 1 noname 0.0484 54 H10 0.8764 4.6295 -2.4839 H 1 noname 0.0484 55 H11 0.4006 7.4762 -0.0718 H 1 noname 0.0447 56 H12 -0.6543 5.9121 -0.0020 H 1 noname 0.0447 57 H13 2.9638 12.1061 -2.7621 H 1 noname 0.0658 58 H14 8.8203 10.3078 0.0341 H 1 noname 0.0529 59 H15 9.5028 9.7164 -1.4997 H 1 noname 0.0529 60 H16 8.3749 11.0934 -1.4997 H 1 noname 0.0529 61 H17 0.7800 5.0182 1.6467 H 1 noname 0.0443 62 H18 1.8350 6.5823 1.5769 H 1 noname 0.0443 63 H19 -0.0887 11.0832 -2.3783 H 1 noname 0.0360 64 H20 2.7465 11.3223 0.2291 H 1 noname 0.0303 65 H21 2.9077 13.1121 -0.3496 H 1 noname 0.0303 66 H22 -2.0361 6.5050 -2.6062 H 1 noname 0.0626 67 H23 -0.1157 3.3381 -0.4303 H 1 noname 0.0626 68 H24 -1.5002 10.2050 -0.8675 H 1 noname 0.0274 69 H25 -0.0432 9.2859 -0.0951 H 1 noname 0.0274 70 H26 -4.2507 5.6742 -1.8608 H 1 noname 0.0622 71 H27 -2.3303 2.5073 0.3151 H 1 noname 0.0622 72 H28 0.5906 5.3399 3.9710 H 1 noname 0.0394 73 H29 1.5328 6.8495 3.9336 H 1 noname 0.0394 74 H30 -0.1227 6.8495 4.5877 H 1 noname 0.0394 75 H31 -1.7609 6.0230 3.3806 H 1 noname 0.0394 76 H32 -1.9706 6.8966 1.8440 H 1 noname 0.0394 77 H33 -1.3226 5.2388 1.8440 H 1 noname 0.0394 78 H34 1.2545 12.1717 1.3599 H 1 noname 0.0606 79 H35 0.4857 14.2593 -0.9798 H 1 noname 0.0237 80 H36 1.5610 13.6520 -2.2616 H 1 noname 0.0237 81 H37 -0.1627 13.2082 -2.2616 H 1 noname 0.0237 82 H38 -1.6042 11.5530 0.8148 H 1 noname 0.0293 83 H39 -0.3118 10.4821 1.6791 H 1 noname 0.0293 84 H40 3.0210 14.1961 -2.8030 H 1 noname 0.0336 85 H41 4.1349 14.5687 -4.1405 H 1 noname 0.0336 86 H42 3.2243 13.0393 -4.1405 H 1 noname 0.0336 87 H43 -4.3978 3.6753 -0.4002 H 1 noname 0.0622 88 H44 -0.2649 13.4652 2.0198 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 2 30 22 29 1 31 23 30 1 32 31 25 1 33 25 32 1 34 26 33 1 35 27 31 1 36 28 34 1 37 29 35 2 38 30 36 1 39 30 37 1 40 38 31 1 41 31 39 1 42 32 40 1 43 33 41 2 44 33 42 1 45 34 43 2 46 35 43 1 47 38 44 1 48 38 40 1 49 5 45 1 50 6 46 1 51 7 47 1 52 9 48 1 53 9 49 1 54 13 50 1 55 13 51 1 56 13 52 1 57 15 53 1 58 15 54 1 59 16 55 1 60 16 56 1 61 20 57 1 62 21 58 1 63 21 59 1 64 21 60 1 65 23 61 1 66 23 62 1 67 25 63 1 68 27 64 1 69 27 65 1 70 28 66 1 71 29 67 1 72 32 68 1 73 32 69 1 74 34 70 1 75 35 71 1 76 36 72 1 77 36 73 1 78 36 74 1 79 37 75 1 80 37 76 1 81 37 77 1 82 38 78 1 83 39 79 1 84 39 80 1 85 39 81 1 86 40 82 1 87 40 83 1 88 42 84 1 89 42 85 1 90 42 86 1 91 43 87 1 92 44 88 1 @SUBSTRUCTURE 1 noname 1