@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3211 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 5.8102 -6.2513 4.1351 O.2 1 noname -0.2572 2 C1 5.3731 -5.3713 3.4062 C.2 1 noname 0.0950 3 O2 5.7521 -5.3403 2.1263 O.3 1 noname -0.2035 4 C2 4.4691 -4.4373 3.8832 C.2 1 noname 0.0275 5 C3 6.2520 -6.5142 1.4754 C.3 1 noname 0.0846 6 C4 4.2131 -4.3082 5.2662 C.2 1 noname 0.0192 7 C5 3.7601 -3.6033 2.9913 C.2 1 noname 0.0192 8 C6 5.1380 -7.5761 1.3454 C.3 1 noname 0.0537 9 C7 6.8690 -6.1122 0.1194 C.3 1 noname -0.0233 10 C8 3.2760 -3.3772 5.7453 C.2 1 noname 0.0598 11 C9 2.8191 -2.6732 3.4633 C.2 1 noname 0.0598 12 N1 5.7150 -8.8050 0.9105 N.3 1 noname -0.0733 13 C10 4.0050 -7.1021 0.4115 C.3 1 noname 0.0136 14 C11 5.9460 -5.2172 -0.7304 C.3 1 noname -0.0381 15 O3 3.0680 -3.2872 7.0793 O.3 1 noname -0.2755 16 C12 2.5670 -2.5532 4.8463 C.2 1 noname 0.0529 17 O4 2.1470 -1.9092 2.5704 O.3 1 noname -0.2755 18 C13 5.0549 -9.9889 0.9115 C.2 1 noname 0.0096 19 N2 4.4090 -7.2300 -0.9963 N.3 1 noname -0.3150 20 C14 4.9329 -5.9931 -1.5913 C.3 1 noname -0.0046 21 C15 1.6350 -1.6442 5.3084 C.2 1 noname 0.0914 22 O5 3.8739 -10.0119 1.3275 O.2 1 noname -0.2963 23 C16 5.6749 -11.1769 0.4526 C.2 1 noname -0.0244 24 O6 1.8449 -0.4532 5.1274 O.2 1 noname -0.2892 25 C17 0.4590 -2.0332 5.9264 C.2 1 noname 0.0081 26 C18 7.0598 -11.2238 0.1706 C.2 1 noname -0.0079 27 C19 4.9129 -12.3538 0.2616 C.2 1 noname -0.0079 28 C20 0.0959 -1.5051 7.1864 C.2 1 noname 0.0364 29 C21 -0.4029 -2.9631 5.3024 C.2 1 noname -0.0109 30 C22 7.6617 -12.4058 -0.2942 C.2 1 noname -0.0175 31 C23 5.5138 -13.5367 -0.2012 C.2 1 noname -0.0175 32 O7 0.8978 -0.6211 7.8254 O.3 1 noname -0.2785 33 C24 -1.1040 -1.9021 7.8054 C.2 1 noname -0.0204 34 C25 -1.6010 -3.3580 5.9225 C.2 1 noname -0.0608 35 C26 6.8887 -13.5627 -0.4831 C.2 1 noname 0.0141 36 C27 -1.9520 -2.8270 7.1735 C.2 1 noname -0.0339 37 O8 7.4707 -14.6956 -0.9331 O.3 1 noname -0.2838 38 H1 7.0549 -6.9351 2.0844 H 1 noname 0.0627 39 H2 4.7120 -4.8992 5.9332 H 1 noname 0.0658 40 H3 3.9210 -3.6782 1.9864 H 1 noname 0.0658 41 H4 4.7140 -7.7341 2.3394 H 1 noname 0.0510 42 H5 7.7759 -5.5441 0.3305 H 1 noname 0.0294 43 H6 7.1479 -7.0001 -0.4474 H 1 noname 0.0294 44 H7 6.6369 -8.7940 0.6156 H 1 noname 0.1318 45 H8 3.1380 -7.7440 0.5695 H 1 noname 0.0445 46 H9 3.7140 -6.0780 0.6515 H 1 noname 0.0445 47 H10 5.4089 -4.5231 -0.0854 H 1 noname 0.0280 48 H11 6.5689 -4.6281 -1.4043 H 1 noname 0.0280 49 H12 3.6139 -3.8942 7.6213 H 1 noname 0.2182 50 H13 2.3950 -2.0571 1.6344 H 1 noname 0.2182 51 H14 5.1559 -7.9260 -1.0233 H 1 noname 0.1222 52 H15 4.0969 -5.3311 -1.8203 H 1 noname 0.0427 53 H16 5.4179 -6.2641 -2.5302 H 1 noname 0.0427 54 H17 7.6457 -10.3978 0.3006 H 1 noname 0.0631 55 H18 3.9108 -12.3558 0.4567 H 1 noname 0.0631 56 H19 -0.1630 -3.3540 4.3905 H 1 noname 0.0631 57 H20 8.6627 -12.4227 -0.4952 H 1 noname 0.0650 58 H21 4.9477 -14.3746 -0.3362 H 1 noname 0.0650 59 H22 0.5578 -0.3091 8.6894 H 1 noname 0.2182 60 H23 -1.3610 -1.5200 8.7154 H 1 noname 0.0650 61 H24 -2.2160 -4.0290 5.4615 H 1 noname 0.0622 62 H25 -2.8220 -3.1130 7.6235 H 1 noname 0.0623 63 H26 6.8596 -15.4556 -1.0330 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 38 1 10 6 10 1 11 6 39 1 12 7 11 2 13 7 40 1 14 8 12 1 15 8 13 1 16 8 41 1 17 9 14 1 18 9 42 1 19 9 43 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 44 1 26 13 19 1 27 13 45 1 28 13 46 1 29 14 20 1 30 14 47 1 31 14 48 1 32 15 49 1 33 16 21 1 34 17 50 1 35 18 22 2 36 18 23 1 37 19 20 1 38 19 51 1 39 20 52 1 40 20 53 1 41 21 24 2 42 21 25 1 43 23 26 2 44 23 27 1 45 25 28 2 46 25 29 1 47 26 30 1 48 26 54 1 49 27 31 2 50 27 55 1 51 28 32 1 52 28 33 1 53 29 34 2 54 29 56 1 55 30 35 2 56 30 57 1 57 31 35 1 58 31 58 1 59 32 59 1 60 33 36 2 61 33 60 1 62 34 36 1 63 34 61 1 64 35 37 1 65 36 62 1 66 37 63 1 @SUBSTRUCTURE 1 noname 1