@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446151 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 9.8690 -14.7403 3.4288 O.2 1 noname -0.2920 2 C1 8.7970 -14.1313 3.2109 C.2 1 noname 0.0294 3 N1 7.8381 -14.3812 4.1079 N.3 1 noname -0.0837 4 C2 8.6920 -13.2273 2.1240 C.2 1 noname 0.0384 5 C3 9.7769 -12.8463 1.3321 C.2 1 noname 0.0032 6 C4 7.6090 -12.5023 1.5991 C.2 1 noname 0.0654 7 N2 9.3639 -11.9353 0.4312 N.3 1 noname -0.0043 8 N3 11.0378 -13.2962 1.4611 N.3 1 noname -0.1240 9 N4 8.0959 -11.7423 0.5992 N.2 1 noname -0.3176 10 C5 6.2240 -12.4942 1.9091 C.2 1 noname 0.0165 11 C6 10.1548 -11.2642 -0.5637 C.3 1 noname -0.0109 12 N5 5.6850 -13.3561 2.8091 N.2 1 noname -0.2236 13 C7 5.3450 -11.5972 1.2612 C.2 1 noname -0.0064 14 C8 10.7807 -12.2792 -1.5426 C.3 1 noname -0.0421 15 C9 9.2828 -10.2993 -1.3956 C.3 1 noname -0.0421 16 C10 11.2657 -10.4242 0.0993 C.3 1 noname -0.0421 17 C11 4.3700 -13.4030 3.1381 C.2 1 noname 0.0203 18 C12 3.9741 -11.6052 1.5702 C.2 1 noname -0.0289 19 C13 3.4660 -12.5091 2.5182 C.2 1 noname 0.0178 20 C14 3.9060 -14.3279 4.0881 C.2 1 noname -0.0017 21 C15 2.1010 -12.5480 2.8652 C.2 1 noname -0.0040 22 C16 2.5430 -14.3599 4.4271 C.2 1 noname -0.0152 23 C17 1.6310 -13.4689 3.8202 C.2 1 noname 0.0066 24 O2 0.2960 -13.4369 4.1072 O.3 1 noname -0.2750 25 C18 -0.2949 -14.2688 5.1092 C.3 1 noname 0.0505 26 C19 -1.7908 -13.9567 5.1942 C.3 1 noname -0.0410 27 H1 6.9941 -13.9172 4.0739 H 1 noname 0.1274 28 H2 8.0090 -15.0152 4.8199 H 1 noname 0.1274 29 H3 11.2488 -13.9501 2.1481 H 1 noname 0.1256 30 H4 11.7337 -12.9702 0.8722 H 1 noname 0.1256 31 H5 5.6929 -10.9332 0.5683 H 1 noname 0.0646 32 H6 9.9947 -12.8901 -1.9865 H 1 noname 0.0253 33 H7 11.4856 -12.9281 -1.0245 H 1 noname 0.0253 34 H8 11.3116 -11.7501 -2.3345 H 1 noname 0.0253 35 H9 9.8917 -9.7963 -2.1465 H 1 noname 0.0253 36 H10 8.4898 -10.8572 -1.8975 H 1 noname 0.0253 37 H11 8.8318 -9.5503 -0.7435 H 1 noname 0.0253 38 H12 11.8056 -9.8582 -0.6595 H 1 noname 0.0253 39 H13 10.8216 -9.7282 0.8123 H 1 noname 0.0253 40 H14 11.9725 -11.0662 0.6243 H 1 noname 0.0253 41 H15 3.3520 -10.9462 1.0983 H 1 noname 0.0630 42 H16 4.5569 -14.9758 4.5341 H 1 noname 0.0646 43 H17 1.4400 -11.9040 2.4263 H 1 noname 0.0657 44 H18 2.2180 -15.0348 5.1181 H 1 noname 0.0650 45 H19 -0.1669 -15.3217 4.8513 H 1 noname 0.0568 46 H20 0.1630 -14.0727 6.0802 H 1 noname 0.0568 47 H21 -2.2518 -14.5797 5.9613 H 1 noname 0.0254 48 H22 -1.9309 -12.9057 5.4503 H 1 noname 0.0254 49 H23 -2.2618 -14.1607 4.2323 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 27 1 5 3 28 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 29 1 15 8 30 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 1 22 13 18 2 23 13 31 1 24 14 32 1 25 14 33 1 26 14 34 1 27 15 35 1 28 15 36 1 29 15 37 1 30 16 38 1 31 16 39 1 32 16 40 1 33 17 19 1 34 17 20 2 35 18 19 1 36 18 41 1 37 19 21 2 38 20 22 1 39 20 42 1 40 21 23 1 41 21 43 1 42 22 23 2 43 22 44 1 44 23 24 1 45 24 25 1 46 25 26 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @SUBSTRUCTURE 1 noname 1