@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444094 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 19.9074 -19.2811 3.2694 O.3 1 noname -0.3250 2 C1 18.9123 -18.4650 2.8275 C.2 1 noname 0.1079 3 C2 20.6794 -18.5270 4.0755 C.2 1 noname 0.0750 4 N1 19.0522 -17.2219 3.3396 N.2 1 noname -0.1973 5 C3 17.8832 -18.8830 1.9514 C.2 1 noname 0.0078 6 C4 21.8364 -18.8550 4.7986 C.2 1 noname 0.0585 7 C5 20.1443 -17.2479 4.1126 C.2 1 noname 0.0461 8 C6 16.8460 -18.0289 1.5114 C.2 1 noname 0.0674 9 C7 17.8681 -20.2130 1.4754 C.2 1 noname 0.0156 10 O2 22.3354 -20.1101 4.7297 O.3 1 noname -0.2705 11 C8 22.4564 -17.8499 5.5787 C.2 1 noname 0.0005 12 C9 20.7423 -16.2328 4.8707 C.2 1 noname -0.0097 13 N2 15.8949 -18.4989 0.6714 N.2 1 noname -0.2530 14 N3 16.7340 -16.7448 1.8835 N.3 1 noname -0.1096 15 C10 16.8720 -20.6900 0.5955 C.2 1 noname -0.0274 16 C11 21.9063 -16.5438 5.6038 C.2 1 noname -0.0321 17 C12 23.6754 -18.1509 6.3578 C.3 1 noname 0.0190 18 C13 15.8739 -19.7709 0.2095 C.2 1 noname 0.0286 19 C14 16.8760 -22.0291 0.1174 C.2 1 noname 0.0130 20 C15 23.3833 -19.0769 7.5519 C.3 1 noname -0.0612 21 C16 15.9739 -22.6431 -0.7475 C.2 1 noname 0.0297 22 C17 17.7880 -23.0411 0.3975 C.2 1 noname -0.0662 23 N4 16.3429 -23.9171 -0.9524 N.2 1 noname -0.2932 24 N5 17.4209 -24.1481 -0.2694 N.3 1 noname -0.0213 25 C18 18.1079 -25.3942 -0.2433 C.3 1 noname -0.0220 26 C19 17.1889 -26.5052 0.2937 C.3 1 noname -0.0199 27 C20 18.5899 -25.7701 -1.6554 C.3 1 noname -0.0199 28 C21 17.9209 -27.8552 0.2517 C.3 1 noname -0.0030 29 C22 19.2719 -27.1462 -1.6263 C.3 1 noname -0.0030 30 N6 18.3398 -28.1672 -1.1232 N.3 1 noname -0.3165 31 H1 18.6081 -20.8480 1.7785 H 1 noname 0.0638 32 H2 23.1484 -20.2520 5.2577 H 1 noname 0.2183 33 H3 20.3462 -15.2927 4.8917 H 1 noname 0.0646 34 H4 15.9989 -16.2097 1.5475 H 1 noname 0.1258 35 H5 17.3850 -16.3507 2.4846 H 1 noname 0.1258 36 H6 22.3523 -15.8147 6.1618 H 1 noname 0.0627 37 H7 24.4134 -18.6249 5.7078 H 1 noname 0.0314 38 H8 24.1144 -17.2318 6.7499 H 1 noname 0.0314 39 H9 15.1218 -20.0459 -0.4234 H 1 noname 0.0846 40 H10 24.3104 -19.2609 8.0950 H 1 noname 0.0234 41 H11 22.6683 -18.6009 8.2250 H 1 noname 0.0234 42 H12 22.9783 -20.0299 7.2130 H 1 noname 0.0234 43 H13 15.1558 -22.2030 -1.1694 H 1 noname 0.0863 44 H14 18.6050 -22.9650 1.0036 H 1 noname 0.0816 45 H15 18.9820 -25.3271 0.4086 H 1 noname 0.0527 46 H16 16.2888 -26.5662 -0.3192 H 1 noname 0.0299 47 H17 16.9058 -26.2781 1.3218 H 1 noname 0.0299 48 H18 17.7388 -25.8061 -2.3374 H 1 noname 0.0299 49 H19 19.2989 -25.0210 -2.0103 H 1 noname 0.0299 50 H20 18.7929 -27.8212 0.9068 H 1 noname 0.0428 51 H21 17.2468 -28.6362 0.6017 H 1 noname 0.0428 52 H22 19.5769 -27.4131 -2.6384 H 1 noname 0.0428 53 H23 20.1569 -27.1041 -0.9902 H 1 noname 0.0428 54 H24 18.8548 -29.0492 -1.0862 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 2 13 8 13 1 14 8 14 1 15 9 15 2 16 9 31 1 17 10 32 1 18 11 16 2 19 11 17 1 20 12 16 1 21 12 33 1 22 13 18 2 23 14 34 1 24 14 35 1 25 15 19 1 26 15 18 1 27 16 36 1 28 17 20 1 29 17 37 1 30 17 38 1 31 18 39 1 32 19 21 1 33 19 22 2 34 20 40 1 35 20 41 1 36 20 42 1 37 21 23 2 38 21 43 1 39 22 24 1 40 22 44 1 41 23 24 1 42 24 25 1 43 25 26 1 44 25 27 1 45 25 45 1 46 26 28 1 47 26 46 1 48 26 47 1 49 27 29 1 50 27 48 1 51 27 49 1 52 28 30 1 53 28 50 1 54 28 51 1 55 29 30 1 56 29 52 1 57 29 53 1 58 30 54 1 @SUBSTRUCTURE 1 noname 1