@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446318 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 9.7860 -22.0665 4.1732 O.3 1 noname -0.2611 2 C1 9.0869 -23.2165 3.9413 C.2 1 noname 0.0399 3 C2 10.8289 -21.9835 5.1532 C.3 1 noname 0.0768 4 C3 8.7818 -23.5585 2.6093 C.2 1 noname 0.0294 5 C4 8.6438 -24.0535 4.9853 C.2 1 noname -0.0180 6 C5 11.2798 -20.5174 5.2453 C.3 1 noname 0.0221 7 C6 12.0379 -22.8505 4.7553 C.3 1 noname -0.0237 8 N1 9.2058 -22.7794 1.5833 N.2 1 noname -0.2197 9 C7 8.0398 -24.7305 2.3203 C.2 1 noname 0.0234 10 C8 7.9098 -25.2175 4.7034 C.2 1 noname -0.0463 11 N2 11.8148 -20.0584 3.9543 N.3 1 noname -0.3141 12 C9 12.6418 -22.3354 3.4403 C.3 1 noname -0.0381 13 C10 8.9707 -23.0304 0.2693 C.2 1 noname 0.0110 14 C11 7.7647 -25.0294 0.9743 C.2 1 noname -0.0327 15 C12 7.6057 -25.5574 3.3743 C.2 1 noname -0.0454 16 C13 12.9968 -20.8464 3.5703 C.3 1 noname -0.0046 17 C14 9.4847 -22.1413 -0.7125 C.2 1 noname -0.0584 18 C15 8.2247 -24.1863 -0.0505 C.2 1 noname -0.0120 19 N3 10.2177 -21.0142 -0.5425 N.3 1 noname -0.1051 20 C16 9.3327 -22.2732 -2.0955 C.2 1 noname 0.0334 21 C17 10.4887 -20.5152 -1.7694 C.2 1 noname 0.0129 22 C18 10.6637 -20.4002 0.5905 C.2 1 noname -0.0634 23 N4 9.9527 -21.2722 -2.7355 N.2 1 noname -0.2185 24 C19 11.2446 -19.3472 -1.9414 C.2 1 noname 0.0276 25 C20 11.4266 -19.2231 0.4835 C.2 1 noname -0.0170 26 C21 11.7226 -18.6931 -0.7863 C.2 1 noname 0.0526 27 O2 12.4716 -17.5510 -0.8213 O.3 1 noname -0.2656 28 C22 12.8755 -16.9360 -2.0472 C.3 1 noname 0.0768 29 C23 13.7015 -15.6859 -1.7312 C.3 1 noname 0.0703 30 O3 14.1105 -15.0719 -2.9502 O.3 1 noname -0.3821 31 C24 14.8874 -13.8848 -2.8371 C.3 1 noname 0.0357 32 H1 10.4639 -22.2915 6.1343 H 1 noname 0.0622 33 H2 8.8468 -23.8134 5.9554 H 1 noname 0.0650 34 H3 10.4218 -19.8994 5.5093 H 1 noname 0.0455 35 H4 12.0408 -20.4124 6.0203 H 1 noname 0.0455 36 H5 11.7278 -23.8885 4.6323 H 1 noname 0.0294 37 H6 12.7919 -22.7994 5.5413 H 1 noname 0.0294 38 H7 7.5927 -25.8174 5.4664 H 1 noname 0.0623 39 H8 11.0908 -20.2524 3.2593 H 1 noname 0.1223 40 H9 11.9198 -22.4674 2.6333 H 1 noname 0.0280 41 H10 13.5428 -22.9044 3.2084 H 1 noname 0.0280 42 H11 7.2296 -25.8644 0.7303 H 1 noname 0.0630 43 H12 7.0697 -26.4054 3.1824 H 1 noname 0.0629 44 H13 13.7807 -20.7203 4.3184 H 1 noname 0.0427 45 H14 13.3658 -20.4853 2.6104 H 1 noname 0.0427 46 H15 8.0146 -24.4273 -1.0185 H 1 noname 0.0646 47 H16 8.8277 -23.0232 -2.5675 H 1 noname 0.0861 48 H17 10.4586 -20.7701 1.5155 H 1 noname 0.0797 49 H18 11.4386 -18.9891 -2.8753 H 1 noname 0.0687 50 H19 11.7666 -18.7581 1.3256 H 1 noname 0.0663 51 H20 13.4865 -17.6259 -2.6312 H 1 noname 0.0596 52 H21 11.9995 -16.6420 -2.6282 H 1 noname 0.0596 53 H22 13.0934 -14.9899 -1.1522 H 1 noname 0.0590 54 H23 14.5784 -15.9719 -1.1492 H 1 noname 0.0590 55 H24 15.1334 -13.5217 -3.8351 H 1 noname 0.0529 56 H25 14.3204 -13.1188 -2.3070 H 1 noname 0.0529 57 H26 15.8104 -14.0948 -2.2960 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 3 32 1 8 4 8 2 9 4 9 1 10 5 10 1 11 5 33 1 12 6 11 1 13 6 34 1 14 6 35 1 15 7 12 1 16 7 36 1 17 7 37 1 18 8 13 1 19 9 14 2 20 9 15 1 21 10 15 2 22 10 38 1 23 11 16 1 24 11 39 1 25 12 16 1 26 12 40 1 27 12 41 1 28 13 17 1 29 13 18 2 30 14 18 1 31 14 42 1 32 15 43 1 33 16 44 1 34 16 45 1 35 17 19 1 36 17 20 2 37 18 46 1 38 19 21 1 39 19 22 1 40 20 23 1 41 20 47 1 42 21 24 1 43 21 23 2 44 22 25 2 45 22 48 1 46 24 26 2 47 24 49 1 48 25 26 1 49 25 50 1 50 26 27 1 51 27 28 1 52 28 29 1 53 28 51 1 54 28 52 1 55 29 30 1 56 29 53 1 57 29 54 1 58 30 31 1 59 31 55 1 60 31 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1