@MOLECULE 50303286 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.7901 4.3557 -9.7654 O.2 1 noname -0.2543 2 C1 1.5770 4.6520 -9.8221 C.2 1 noname 0.1206 3 N1 1.1012 5.2297 -11.0003 N.3 1 noname -0.1245 4 N2 0.7872 4.3836 -8.7030 N.3 1 noname -0.1234 5 C2 1.9958 5.4458 -11.9990 C.2 1 noname -0.0225 6 C3 1.4102 3.9236 -7.5965 C.2 1 noname -0.0033 7 C4 1.4129 5.9996 -13.1765 C.2 1 noname 0.0188 8 C5 3.4198 5.1872 -12.0081 C.2 1 noname -0.0184 9 C6 2.7827 4.2218 -7.2260 C.2 1 noname -0.0218 10 C7 0.5454 3.0869 -6.8393 C.2 1 noname -0.0218 11 N3 2.2640 6.2376 -14.2191 N.2 1 noname -0.2585 12 C8 4.2915 5.4378 -13.0954 C.2 1 noname -0.0268 13 C9 3.3009 3.6418 -6.0659 C.2 1 noname -0.0118 14 C10 1.0755 2.5237 -5.6659 C.2 1 noname -0.0118 15 C11 3.6156 5.9875 -14.2172 C.2 1 noname 0.0247 16 C12 2.4390 2.8019 -5.2985 C.2 1 noname -0.0180 17 N4 4.3242 6.2738 -15.3179 N.3 1 noname -0.1044 18 C13 2.9872 2.2528 -4.1133 C.2 1 noname 0.0745 19 C14 4.2156 7.6507 -15.6018 C.3 1 noname -0.0073 20 C15 3.8242 5.5289 -16.4057 C.3 1 noname -0.0073 21 N5 2.2209 1.4915 -3.2731 N.2 1 noname -0.2585 22 N6 4.2837 2.4958 -3.7387 N.2 1 noname -0.2430 23 C16 2.6365 0.9593 -2.0855 C.2 1 noname 0.0576 24 C17 4.7860 1.9680 -2.6072 C.2 1 noname 0.1130 25 N7 1.7154 0.3780 -1.2397 N.3 1 noname -0.0865 26 C18 4.0013 1.1824 -1.7912 C.2 1 noname -0.0170 27 N8 6.0064 2.0988 -2.0945 N.3 1 noname 0.0463 28 C19 0.3662 0.9682 -1.1755 C.3 1 noname 0.0310 29 C20 2.1330 -0.7278 -0.3778 C.3 1 noname 0.0310 30 C21 4.8451 0.8321 -0.7490 C.2 1 noname 0.0332 31 N9 6.0294 1.4146 -0.9944 N.2 1 noname -0.2893 32 C22 7.0721 2.8409 -2.6437 C.3 1 noname -0.0146 33 C23 -0.4021 0.5709 0.1355 C.3 1 noname 0.0713 34 C24 1.2409 -0.8559 0.9064 C.3 1 noname 0.0713 35 C25 7.5025 3.9248 -1.6533 C.3 1 noname -0.0473 36 O2 0.5774 0.4036 1.1896 O.3 1 noname -0.3721 37 C26 -1.0290 -0.8371 0.0422 C.3 1 noname -0.0229 38 C27 0.0459 -1.7780 0.6297 C.3 1 noname -0.0229 39 H1 0.1324 5.4852 -11.1273 H 1 noname 0.1385 40 H2 -0.2136 4.5193 -8.6941 H 1 noname 0.1385 41 H3 0.3528 6.2330 -13.2761 H 1 noname 0.0857 42 H4 3.8778 4.7647 -11.1138 H 1 noname 0.0641 43 H5 3.4216 4.8784 -7.8166 H 1 noname 0.0639 44 H6 -0.4811 2.8855 -7.1456 H 1 noname 0.0639 45 H7 5.3615 5.2311 -13.0714 H 1 noname 0.0656 46 H8 4.3325 3.8360 -5.7722 H 1 noname 0.0630 47 H9 0.4414 1.8835 -5.0526 H 1 noname 0.0630 48 H10 4.1714 8.2117 -14.6684 H 1 noname 0.0398 49 H11 5.0830 7.9723 -16.1783 H 1 noname 0.0398 50 H12 3.3086 7.8324 -16.1783 H 1 noname 0.0398 51 H13 3.9221 4.4644 -16.1926 H 1 noname 0.0398 52 H14 2.7733 5.7731 -16.5610 H 1 noname 0.0398 53 H15 4.3906 5.7731 -17.3043 H 1 noname 0.0398 54 H16 0.5321 2.0450 -1.1400 H 1 noname 0.0462 55 H17 -0.1735 0.5273 -2.0135 H 1 noname 0.0462 56 H18 1.9732 -1.6243 -0.9769 H 1 noname 0.0462 57 H19 3.1386 -0.4627 -0.0514 H 1 noname 0.0462 58 H20 4.6169 0.2069 0.1142 H 1 noname 0.0865 59 H21 7.8932 2.1317 -2.7492 H 1 noname 0.0487 60 H22 6.6585 3.3308 -3.5251 H 1 noname 0.0487 61 H23 -1.1368 1.3427 0.3649 H 1 noname 0.0616 62 H24 1.8723 -1.1601 1.7411 H 1 noname 0.0616 63 H25 7.3592 3.5640 -0.6348 H 1 noname 0.0247 64 H26 8.5546 4.1629 -1.8098 H 1 noname 0.0247 65 H27 6.9002 4.8197 -1.8098 H 1 noname 0.0247 66 H28 -1.8933 -0.8621 0.7059 H 1 noname 0.0294 67 H29 -1.1453 -1.0812 -1.0137 H 1 noname 0.0294 68 H30 0.3407 -2.4806 -0.1497 H 1 noname 0.0294 69 H31 -0.3181 -2.1483 1.5881 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 21 23 1 25 22 24 2 26 23 25 1 27 23 26 2 28 24 27 1 29 24 26 1 30 25 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 30 31 2 38 32 35 1 39 33 36 1 40 33 37 1 41 34 38 1 42 34 36 1 43 37 38 1 44 3 39 1 45 4 40 1 46 7 41 1 47 8 42 1 48 9 43 1 49 10 44 1 50 12 45 1 51 13 46 1 52 14 47 1 53 19 48 1 54 19 49 1 55 19 50 1 56 20 51 1 57 20 52 1 58 20 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 32 59 1 65 32 60 1 66 33 61 1 67 34 62 1 68 35 63 1 69 35 64 1 70 35 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 @SUBSTRUCTURE 1 noname 1