@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441569 40 44 1 SMALL USER_CHARGES @ATOM 1 N1 14.8317 -12.2031 0.7813 N.2 1 noname -0.2654 2 C1 16.0097 -12.8321 0.5613 C.2 1 noname 0.0229 3 C2 13.6426 -12.8551 0.7923 C.2 1 noname 0.0057 4 N2 17.1457 -12.1230 0.5674 N.3 1 noname -0.1194 5 C3 16.0226 -14.2151 0.3323 C.2 1 noname -0.0336 6 C4 13.5756 -14.2501 0.5694 C.2 1 noname -0.0419 7 C5 14.8046 -14.9121 0.3384 C.2 1 noname -0.0321 8 C6 12.3315 -14.9531 0.5794 C.2 1 noname -0.0356 9 C7 12.1224 -16.1051 -0.2235 C.2 1 noname 0.0074 10 C8 11.2524 -14.5300 1.3975 C.2 1 noname -0.0160 11 N3 10.9424 -16.7801 -0.2045 N.2 1 noname -0.2508 12 C9 10.0363 -15.2350 1.3815 C.2 1 noname -0.0017 13 C10 9.9223 -16.3640 0.5785 C.2 1 noname 0.0628 14 C11 8.8252 -15.0740 2.0646 C.2 1 noname -0.0149 15 N4 8.7072 -16.8960 0.7486 N.3 1 noname -0.0434 16 C12 8.4362 -14.0669 2.9877 C.2 1 noname -0.0311 17 C13 8.0342 -16.1479 1.6386 C.2 1 noname -0.1063 18 C14 8.9112 -12.7368 2.8647 C.2 1 noname -0.0232 19 C15 7.5371 -14.3759 4.0447 C.2 1 noname -0.0327 20 C16 8.4961 -11.7737 3.7968 C.2 1 noname -0.0315 21 C17 7.1271 -13.3978 4.9738 C.2 1 noname -0.0386 22 C18 7.6230 -12.0947 4.8309 C.2 1 noname -0.0856 23 C19 8.7961 -10.4246 3.9208 C.2 1 noname -0.0386 24 N5 7.3960 -10.9926 5.5619 N.3 1 noname -0.0771 25 C20 8.0930 -9.9696 5.0339 C.2 1 noname -0.1116 26 H1 12.7936 -12.3110 0.9554 H 1 noname 0.0846 27 H2 17.9967 -12.5620 0.4134 H 1 noname 0.1257 28 H3 17.1136 -11.1670 0.7254 H 1 noname 0.1257 29 H4 16.9006 -14.7081 0.1674 H 1 noname 0.0656 30 H5 14.8275 -15.9211 0.1824 H 1 noname 0.0630 31 H6 12.8604 -16.4470 -0.8395 H 1 noname 0.0846 32 H7 11.3593 -13.7269 2.0166 H 1 noname 0.0637 33 H8 8.3721 -17.6900 0.3046 H 1 noname 0.1537 34 H9 7.0771 -16.3339 1.9417 H 1 noname 0.0796 35 H10 9.5311 -12.4628 2.1017 H 1 noname 0.0636 36 H11 7.1801 -15.3258 4.1548 H 1 noname 0.0629 37 H12 6.4850 -13.6328 5.7309 H 1 noname 0.0642 38 H13 9.4091 -9.8746 3.3199 H 1 noname 0.0642 39 H14 6.8219 -10.9416 6.3420 H 1 noname 0.1522 40 H15 8.1039 -9.0135 5.3920 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 26 1 7 4 27 1 8 4 28 1 9 5 7 2 10 5 29 1 11 6 8 1 12 6 7 1 13 7 30 1 14 8 9 2 15 8 10 1 16 9 11 1 17 9 31 1 18 10 12 2 19 10 32 1 20 11 13 2 21 12 14 1 22 12 13 1 23 13 15 1 24 14 16 1 25 14 17 2 26 15 17 1 27 15 33 1 28 16 18 2 29 16 19 1 30 17 34 1 31 18 20 1 32 18 35 1 33 19 21 2 34 19 36 1 35 20 22 2 36 20 23 1 37 21 22 1 38 21 37 1 39 22 24 1 40 23 25 2 41 23 38 1 42 24 25 1 43 24 39 1 44 25 40 1 @SUBSTRUCTURE 1 noname 1