@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4027 68 73 1 SMALL USER_CHARGES @ATOM 1 S1 2.1270 -0.1771 1.6836 S.3 1 noname -0.0501 2 S2 2.1740 -0.1900 3.7516 S.3 1 noname -0.0501 3 C1 0.5399 0.4119 1.3167 C.2 1 noname -0.0149 4 C2 3.3559 1.0289 4.0977 C.2 1 noname -0.0149 5 N1 -0.5930 -0.2290 1.6738 N.3 1 noname -0.0004 6 C3 0.2319 1.6009 0.6418 C.2 1 noname 0.0262 7 N2 4.6688 0.7510 4.2197 N.3 1 noname -0.0004 8 C4 3.1288 2.3989 4.2738 C.2 1 noname 0.0262 9 C5 -1.6370 0.4960 1.2398 C.2 1 noname -0.0681 10 C6 -0.6830 -1.4609 2.3808 C.3 1 noname -0.0532 11 C7 -1.1640 1.6360 0.5908 C.2 1 noname 0.0034 12 C8 1.1378 2.5750 0.1619 C.2 1 noname 0.0997 13 C9 5.3207 1.8990 4.4798 C.2 1 noname -0.0681 14 C10 5.2247 -0.5518 4.0808 C.3 1 noname -0.0532 15 C11 4.3938 2.9420 4.5208 C.2 1 noname 0.0034 16 C12 1.8958 3.0870 4.2028 C.2 1 noname 0.0997 17 C13 -3.0151 0.2520 1.3739 C.2 1 noname -0.0294 18 C14 -2.0651 2.5750 0.0509 C.2 1 noname 0.0012 19 O1 0.6867 3.6040 -0.3899 O.2 1 noname -0.2739 20 N3 2.4777 2.4190 0.3429 N.3 1 noname -0.1377 21 C15 6.6916 2.1401 4.6869 C.2 1 noname -0.0294 22 C16 4.8137 4.2631 4.7719 C.2 1 noname 0.0012 23 O2 1.8807 4.3271 4.3829 O.2 1 noname -0.2739 24 N4 0.7367 2.4210 3.9519 N.3 1 noname -0.1377 25 C17 -3.9211 1.1851 0.8360 C.2 1 noname -0.0164 26 C18 -3.4491 2.3401 0.1780 C.2 1 noname 0.0089 27 C19 3.4706 3.2800 -0.0079 C.2 1 noname -0.0222 28 C20 7.1176 3.4572 4.9429 C.2 1 noname -0.0164 29 C21 6.1836 4.5131 4.9860 C.2 1 noname 0.0089 30 C22 -0.5032 2.9671 3.8349 C.2 1 noname -0.0222 31 O3 -4.3291 3.2291 -0.3309 O.3 1 noname -0.2852 32 C23 4.6275 3.2811 0.7970 C.2 1 noname -0.0361 33 C24 3.4286 4.1241 -1.1398 C.2 1 noname -0.0361 34 O4 6.6095 5.7702 5.2370 O.3 1 noname -0.2852 35 C25 -1.5933 2.2392 4.3500 C.2 1 noname -0.0361 36 C26 -0.7513 4.1871 3.1660 C.2 1 noname -0.0361 37 C27 5.7094 4.1262 0.4991 C.2 1 noname -0.0544 38 C28 4.5095 4.9712 -1.4397 C.2 1 noname -0.0544 39 C29 -2.9044 2.7292 4.2250 C.2 1 noname -0.0544 40 C30 -2.0614 4.6812 3.0441 C.2 1 noname -0.0544 41 C31 5.6494 4.9742 -0.6197 C.2 1 noname -0.0620 42 C32 -3.1384 3.9532 3.5771 C.2 1 noname -0.0620 43 H1 -1.2251 -2.1898 1.7759 H 1 noname 0.0436 44 H2 -1.2201 -1.3048 3.3179 H 1 noname 0.0436 45 H3 0.3048 -1.8648 2.6059 H 1 noname 0.0436 46 H4 5.0007 -0.9408 3.0859 H 1 noname 0.0436 47 H5 4.7867 -1.2158 4.8279 H 1 noname 0.0436 48 H6 6.3067 -0.5438 4.2159 H 1 noname 0.0436 49 H7 -3.3521 -0.5808 1.8549 H 1 noname 0.0643 50 H8 -1.7321 3.4181 -0.4179 H 1 noname 0.0657 51 H9 2.7616 1.6281 0.8210 H 1 noname 0.1374 52 H10 7.3686 1.3782 4.6549 H 1 noname 0.0643 53 H11 4.1457 5.0321 4.8010 H 1 noname 0.0657 54 H12 0.7887 1.4581 3.8809 H 1 noname 0.1374 55 H13 -4.9241 1.0251 0.9270 H 1 noname 0.0650 56 H14 8.1075 3.6482 5.1009 H 1 noname 0.0650 57 H15 -5.2702 2.9912 -0.1998 H 1 noname 0.2181 58 H16 4.6855 2.6642 1.6081 H 1 noname 0.0639 59 H17 2.6155 4.1211 -1.7557 H 1 noname 0.0639 60 H18 5.8975 6.4422 5.2731 H 1 noname 0.2181 61 H19 -1.4344 1.3442 4.8161 H 1 noname 0.0639 62 H20 0.0185 4.7132 2.7521 H 1 noname 0.0639 63 H21 6.5394 4.1212 1.0931 H 1 noname 0.0623 64 H22 4.4675 5.5802 -2.2576 H 1 noname 0.0623 65 H23 -3.6874 2.1933 4.5991 H 1 noname 0.0623 66 H24 -2.2315 5.5632 2.5622 H 1 noname 0.0623 67 H25 6.4353 5.5873 -0.8376 H 1 noname 0.0622 68 H26 -4.0905 4.3103 3.4852 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 43 1 19 10 44 1 20 10 45 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 46 1 27 14 47 1 28 14 48 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 49 1 34 18 26 2 35 18 50 1 36 20 27 1 37 20 51 1 38 21 28 2 39 21 52 1 40 22 29 2 41 22 53 1 42 24 30 1 43 24 54 1 44 25 26 1 45 25 55 1 46 26 31 1 47 27 32 2 48 27 33 1 49 28 29 1 50 28 56 1 51 29 34 1 52 30 35 2 53 30 36 1 54 31 57 1 55 32 37 1 56 32 58 1 57 33 38 2 58 33 59 1 59 34 60 1 60 35 39 1 61 35 61 1 62 36 40 2 63 36 62 1 64 37 41 2 65 37 63 1 66 38 41 1 67 38 64 1 68 39 42 2 69 39 65 1 70 40 42 1 71 40 66 1 72 41 67 1 73 42 68 1 @SUBSTRUCTURE 1 noname 1