@MOLECULE 50315056 73 79 1 SMALL USER_CHARGES @ATOM 1 O1 7.1283 7.7559 4.8561 O.2 1 noname -0.2544 2 C1 6.0412 8.3632 4.9652 C.2 1 noname 0.1200 3 N1 4.8891 7.6790 4.9695 N.3 1 noname -0.1234 4 N2 6.0280 9.6984 5.0779 N.3 1 noname -0.1263 5 C2 4.9023 6.3438 4.8568 C.2 1 noname -0.0025 6 C3 7.1802 10.3825 5.0736 C.2 1 noname -0.0204 7 C4 5.9604 5.7272 4.1181 C.2 1 noname -0.0216 8 C5 3.8578 5.5915 5.4798 C.2 1 noname -0.0216 9 C6 7.1665 11.7675 5.1905 C.2 1 noname -0.0309 10 C7 8.3891 9.7072 4.9523 C.2 1 noname -0.0309 11 C8 5.9733 4.2967 4.0165 C.2 1 noname -0.0110 12 C9 3.8888 4.1581 5.3661 C.2 1 noname -0.0110 13 C10 8.3617 12.4772 5.1861 C.2 1 noname -0.0417 14 C11 9.5842 10.4169 4.9478 C.2 1 noname -0.0417 15 C12 4.9549 3.4848 4.6392 C.2 1 noname -0.0178 16 C13 9.5705 11.8019 5.0647 C.2 1 noname -0.0423 17 C14 5.0348 2.0272 4.5294 C.2 1 noname 0.0805 18 C15 10.8259 12.5474 5.0601 C.3 1 noname 0.0683 19 N3 4.0521 1.2130 5.0415 N.2 1 noname -0.2415 20 N4 6.0712 1.3972 3.8782 N.2 1 noname -0.2415 21 O2 11.1615 12.9008 3.7263 O.3 1 noname -0.3915 22 C16 4.1443 -0.1610 5.0173 C.2 1 noname 0.0975 23 C17 6.1741 0.0404 3.8317 C.2 1 noname 0.0975 24 N5 5.2567 -0.6782 4.4707 N.2 1 noname -0.2284 25 N6 3.1943 -1.1354 5.2330 N.3 1 noname -0.0496 26 N7 6.9254 -0.7339 2.9707 N.3 1 noname -0.0496 27 C18 1.9449 -1.1617 4.5211 C.3 1 noname 0.0412 28 C19 3.4762 -2.4830 5.7162 C.3 1 noname 0.0412 29 C20 6.6839 -0.7071 1.5633 C.3 1 noname 0.0412 30 C21 7.5963 -1.9628 3.3006 C.3 1 noname 0.0412 31 C22 0.7678 -1.4993 5.5197 C.3 1 noname 0.0628 32 C23 2.2658 -2.3597 3.5835 C.3 1 noname -0.0332 33 C24 2.4151 -2.8707 6.8104 C.3 1 noname 0.0628 34 C25 3.2439 -3.2639 4.3951 C.3 1 noname -0.0332 35 C26 5.4643 -1.6849 1.3210 C.3 1 noname 0.0628 36 C27 7.9684 -1.3046 0.9655 C.3 1 noname -0.0332 37 C28 6.5276 -3.1391 3.1727 C.3 1 noname 0.0628 38 C29 8.6422 -2.0342 2.1646 C.3 1 noname -0.0332 39 O3 1.0511 -2.7237 6.2854 O.3 1 noname -0.3780 40 O4 5.4867 -2.9319 2.1241 O.3 1 noname -0.3780 41 H1 4.0107 8.1697 5.0577 H 1 noname 0.1385 42 H2 5.1497 10.1891 5.1661 H 1 noname 0.1385 43 H3 6.7354 6.3307 3.6457 H 1 noname 0.0639 44 H4 3.0609 6.0964 6.0258 H 1 noname 0.0639 45 H5 6.2185 12.2971 5.2857 H 1 noname 0.0639 46 H6 8.3998 8.6211 4.8606 H 1 noname 0.0639 47 H7 6.7740 3.8164 3.4541 H 1 noname 0.0630 48 H8 3.0960 3.5758 5.8357 H 1 noname 0.0630 49 H9 8.3509 13.5633 5.2778 H 1 noname 0.0626 50 H10 10.5322 9.8874 4.8527 H 1 noname 0.0626 51 H11 10.6479 13.4837 5.5890 H 1 noname 0.0614 52 H12 11.6066 11.8680 5.4022 H 1 noname 0.0614 53 H13 11.2922 12.1038 3.2073 H 1 noname 0.2105 54 H14 1.6985 -0.2166 4.0371 H 1 noname 0.0496 55 H15 4.4647 -2.5952 6.1617 H 1 noname 0.0496 56 H16 6.4904 0.3040 1.2052 H 1 noname 0.0496 57 H17 8.0312 -1.9509 4.3000 H 1 noname 0.0496 58 H18 0.7262 -0.7031 6.2629 H 1 noname 0.0583 59 H19 -0.1139 -1.7351 4.9237 H 1 noname 0.0583 60 H20 1.3423 -2.9193 3.4351 H 1 noname 0.0284 61 H21 2.8107 -1.9693 2.7239 H 1 noname 0.0284 62 H22 2.5290 -3.9341 7.0208 H 1 noname 0.0583 63 H23 2.4917 -2.1439 7.6191 H 1 noname 0.0583 64 H24 4.1918 -3.3005 3.8582 H 1 noname 0.0284 65 H25 2.7211 -4.1881 4.6416 H 1 noname 0.0284 66 H26 4.5697 -1.1628 1.6604 H 1 noname 0.0583 67 H27 5.5363 -2.0286 0.2892 H 1 noname 0.0583 68 H28 7.6747 -2.0568 0.2333 H 1 noname 0.0284 69 H29 8.6120 -0.4767 0.6681 H 1 noname 0.0284 70 H30 7.0699 -4.0248 2.8417 H 1 noname 0.0583 71 H31 5.9672 -3.1608 4.1073 H 1 noname 0.0583 72 H32 9.5065 -1.4458 2.4724 H 1 noname 0.0284 73 H33 8.7654 -3.0826 1.8929 H 1 noname 0.0284 @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 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 25 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 29 36 1 39 30 37 1 40 30 38 1 41 31 39 1 42 32 34 1 43 33 39 1 44 35 40 1 45 36 38 1 46 37 40 1 47 3 41 1 48 4 42 1 49 7 43 1 50 8 44 1 51 9 45 1 52 10 46 1 53 11 47 1 54 12 48 1 55 13 49 1 56 14 50 1 57 18 51 1 58 18 52 1 59 21 53 1 60 27 54 1 61 28 55 1 62 29 56 1 63 30 57 1 64 31 58 1 65 31 59 1 66 32 60 1 67 32 61 1 68 33 62 1 69 33 63 1 70 34 64 1 71 34 65 1 72 35 66 1 73 35 67 1 74 36 68 1 75 36 69 1 76 37 70 1 77 37 71 1 78 38 72 1 79 38 73 1 @SUBSTRUCTURE 1 noname 1