@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444108 77 83 1 SMALL USER_CHARGES @ATOM 1 O1 2.3647 1.3132 3.5047 O.2 1 noname -0.2500 2 C1 1.3247 0.9273 2.9177 C.2 1 noname 0.1312 3 N1 0.1097 1.4993 3.2188 N.3 1 noname -0.1147 4 N2 1.4106 -0.0755 1.9988 N.3 1 noname -0.1205 5 C2 0.0066 2.4643 4.1798 C.2 1 noname -0.0285 6 C3 -1.0272 1.1174 2.5678 C.2 1 noname -0.0168 7 C4 2.5485 -0.7165 1.6439 C.2 1 noname 0.0013 8 C5 0.0905 3.8293 3.8378 C.2 1 noname -0.0178 9 C6 -0.1663 2.1043 5.5318 C.2 1 noname -0.0178 10 C7 -1.8353 0.0824 3.0839 C.2 1 noname -0.0285 11 C8 -1.3873 1.7304 1.3489 C.2 1 noname -0.0285 12 C9 2.6115 -2.1164 1.8089 C.2 1 noname 0.0307 13 C10 3.6485 -0.0185 1.0869 C.2 1 noname -0.0138 14 C11 -0.0024 4.8173 4.8338 C.2 1 noname -0.0207 15 C12 -0.2574 3.0944 6.5258 C.2 1 noname -0.0207 16 C13 -2.9873 -0.3304 2.3929 C.2 1 noname -0.0521 17 C14 -2.5393 1.3165 0.6590 C.2 1 noname -0.0521 18 C15 3.7874 -2.7813 1.4310 C.2 1 noname 0.0601 19 C16 4.8174 -0.7054 0.7020 C.2 1 noname 0.0058 20 C17 -0.1745 4.4604 6.1828 C.2 1 noname 0.0055 21 C18 -3.3393 0.2865 1.1810 C.2 1 noname -0.0565 22 O2 4.1133 -4.0863 1.5030 O.3 1 noname -0.3273 23 C19 4.8633 -2.0943 0.8880 C.2 1 noname 0.0485 24 O3 -0.2485 5.4764 7.0928 O.3 1 noname -0.2774 25 C20 5.3753 -4.1862 1.0031 C.2 1 noname 0.1228 26 N3 5.8372 -2.9733 0.6231 N.2 1 noname -0.1849 27 C21 -0.3665 5.2424 8.4998 C.3 1 noname 0.0423 28 C22 6.0902 -5.4031 0.9132 C.2 1 noname 0.0080 29 C23 7.3921 -5.4981 0.3722 C.2 1 noname 0.0684 30 C24 5.5002 -6.5951 1.3892 C.2 1 noname 0.0166 31 N4 8.0181 -6.6970 0.3273 N.2 1 noname -0.2529 32 N5 8.0720 -4.4481 -0.1146 N.3 1 noname -0.1095 33 C25 6.1691 -7.8390 1.3472 C.2 1 noname -0.0273 34 C26 7.4630 -7.8429 0.7853 C.2 1 noname 0.0296 35 C27 5.5751 -9.0229 1.8602 C.2 1 noname 0.0130 36 C28 6.1030 -10.3118 1.8973 C.2 1 noname 0.0297 37 C29 4.3321 -9.1709 2.4693 C.2 1 noname -0.0662 38 N6 5.2290 -11.1388 2.4923 N.2 1 noname -0.2932 39 N7 4.1800 -10.4558 2.8313 N.3 1 noname -0.0213 40 C30 3.0470 -10.9957 3.5033 C.3 1 noname -0.0220 41 C31 2.4110 -12.1237 2.6734 C.3 1 noname -0.0199 42 C32 3.4600 -11.5437 4.8803 C.3 1 noname -0.0199 43 C33 1.2409 -12.7486 3.4484 C.3 1 noname -0.0030 44 C34 2.2509 -12.1896 5.5733 C.3 1 noname -0.0030 45 N8 1.7059 -13.2735 4.7414 N.3 1 noname -0.3165 46 H1 0.5826 -0.3885 1.6029 H 1 noname 0.1385 47 H2 0.2235 4.1043 2.8649 H 1 noname 0.0640 48 H3 -0.2224 1.1204 5.7948 H 1 noname 0.0640 49 H4 -1.5823 -0.3734 3.9619 H 1 noname 0.0639 50 H5 -0.8074 2.4754 0.9619 H 1 noname 0.0639 51 H6 1.8275 -2.6363 2.2040 H 1 noname 0.0668 52 H7 3.5984 0.9934 0.9620 H 1 noname 0.0640 53 H8 0.0595 5.8023 4.5739 H 1 noname 0.0650 54 H9 -0.3824 2.8144 7.4978 H 1 noname 0.0650 55 H10 -3.5673 -1.0803 2.7710 H 1 noname 0.0623 56 H11 -2.7933 1.7635 -0.2219 H 1 noname 0.0623 57 H12 5.6103 -0.2054 0.3000 H 1 noname 0.0646 58 H13 -4.1743 -0.0153 0.6781 H 1 noname 0.0622 59 H14 -0.3955 6.2014 9.0159 H 1 noname 0.0535 60 H15 -1.2865 4.6964 8.7169 H 1 noname 0.0535 61 H16 0.4913 4.6735 8.8608 H 1 noname 0.0535 62 H17 4.5602 -6.5500 1.7852 H 1 noname 0.0638 63 H18 8.9639 -4.5770 -0.4716 H 1 noname 0.1258 64 H19 7.6740 -3.5631 -0.1096 H 1 noname 0.1258 65 H20 8.0040 -8.7059 0.7193 H 1 noname 0.0846 66 H21 7.0149 -10.5938 1.5383 H 1 noname 0.0863 67 H22 3.6491 -8.4308 2.6303 H 1 noname 0.0816 68 H23 2.2940 -10.2187 3.6573 H 1 noname 0.0527 69 H24 3.1559 -12.8936 2.4694 H 1 noname 0.0299 70 H25 2.0460 -11.7207 1.7284 H 1 noname 0.0299 71 H26 3.8379 -10.7277 5.4983 H 1 noname 0.0299 72 H27 4.2449 -12.2916 4.7574 H 1 noname 0.0299 73 H28 0.8229 -13.5675 2.8635 H 1 noname 0.0428 74 H29 0.4639 -11.9986 3.6094 H 1 noname 0.0428 75 H30 2.5689 -12.6025 6.5303 H 1 noname 0.0428 76 H31 1.4829 -11.4356 5.7524 H 1 noname 0.0428 77 H32 0.8858 -13.6415 5.2284 H 1 noname 0.1222 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 46 1 8 5 8 2 9 5 9 1 10 6 10 2 11 6 11 1 12 7 12 2 13 7 13 1 14 8 14 1 15 8 47 1 16 9 15 2 17 9 48 1 18 10 16 1 19 10 49 1 20 11 17 2 21 11 50 1 22 12 18 1 23 12 51 1 24 13 19 2 25 13 52 1 26 14 20 2 27 14 53 1 28 15 20 1 29 15 54 1 30 16 21 2 31 16 55 1 32 17 21 1 33 17 56 1 34 18 22 1 35 18 23 2 36 19 23 1 37 19 57 1 38 20 24 1 39 21 58 1 40 22 25 1 41 23 26 1 42 24 27 1 43 25 28 1 44 25 26 2 45 27 59 1 46 27 60 1 47 27 61 1 48 28 29 2 49 28 30 1 50 29 31 1 51 29 32 1 52 30 33 2 53 30 62 1 54 31 34 2 55 32 63 1 56 32 64 1 57 33 35 1 58 33 34 1 59 34 65 1 60 35 36 1 61 35 37 2 62 36 38 2 63 36 66 1 64 37 39 1 65 37 67 1 66 38 39 1 67 39 40 1 68 40 41 1 69 40 42 1 70 40 68 1 71 41 43 1 72 41 69 1 73 41 70 1 74 42 44 1 75 42 71 1 76 42 72 1 77 43 45 1 78 43 73 1 79 43 74 1 80 44 45 1 81 44 75 1 82 44 76 1 83 45 77 1 @SUBSTRUCTURE 1 noname 1