@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3349 40 42 1 SMALL USER_CHARGES @ATOM 1 N1 3.2228 1.3056 0.6091 N.2 1 noname -0.2264 2 C1 2.1278 2.1056 0.6572 C.2 1 noname 0.0552 3 C2 3.1327 -0.0372 0.4752 C.2 1 noname 0.0578 4 N2 2.2857 3.4426 0.7912 N.3 1 noname -0.0981 5 C3 0.8458 1.5277 0.5642 C.2 1 noname -0.0044 6 N3 1.9128 -0.6141 0.3822 N.2 1 noname -0.2432 7 C4 3.5596 4.0686 0.8732 C.3 1 noname 0.0265 8 C5 0.7757 0.1209 0.4223 C.2 1 noname 0.0234 9 C6 -0.3581 2.2557 0.6003 C.2 1 noname 0.0246 10 C7 3.4045 5.5305 0.9833 C.2 1 noname -0.0796 11 C8 -0.4692 -0.5210 0.3193 C.2 1 noname 0.0083 12 N4 -1.5431 1.6028 0.4983 N.2 1 noname -0.2578 13 C9 3.8654 6.2225 2.1212 C.2 1 noname -0.0562 14 C10 2.7975 6.2565 -0.0606 C.2 1 noname -0.0562 15 C11 -1.6351 0.2579 0.3604 C.2 1 noname 0.0377 16 C12 3.7194 7.6165 2.2153 C.2 1 noname -0.0658 17 C13 2.6485 7.6514 0.0334 C.2 1 noname -0.0658 18 N5 -2.8441 -0.3099 0.2644 N.3 1 noname -0.1172 19 C14 3.1094 8.3385 1.1714 C.2 1 noname -0.0339 20 N6 2.9673 9.6855 1.2614 N.3 1 noname -0.1398 21 C15 4.1122 10.5244 1.1244 C.3 1 noname -0.0087 22 C16 1.6744 10.2415 1.4884 C.3 1 noname -0.0087 23 H1 3.9766 -0.6091 0.4432 H 1 noname 0.1062 24 H2 1.4957 4.0026 0.8272 H 1 noname 0.1300 25 H3 4.1395 3.8406 -0.0236 H 1 noname 0.0482 26 H4 4.0945 3.6736 1.7402 H 1 noname 0.0482 27 H5 -0.3541 3.2717 0.7013 H 1 noname 0.0848 28 H6 -0.5232 -1.5349 0.2164 H 1 noname 0.0679 29 H7 4.3084 5.7116 2.8862 H 1 noname 0.0626 30 H8 2.4615 5.7696 -0.8925 H 1 noname 0.0626 31 H9 4.0564 8.1065 3.0452 H 1 noname 0.0639 32 H10 2.2065 8.1655 -0.7294 H 1 noname 0.0639 33 H11 -2.9251 -1.2718 0.1655 H 1 noname 0.1257 34 H12 -3.6391 0.2440 0.2944 H 1 noname 0.1257 35 H13 3.8382 11.5764 1.2035 H 1 noname 0.0398 36 H14 4.8391 10.2975 1.9054 H 1 noname 0.0398 37 H15 4.5742 10.3605 0.1485 H 1 noname 0.0398 38 H16 1.7213 11.3294 1.5545 H 1 noname 0.0398 39 H17 1.0024 9.9745 0.6715 H 1 noname 0.0398 40 H18 1.2664 9.8575 2.4254 H 1 noname 0.0398 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 23 1 7 4 7 1 8 4 24 1 9 5 8 1 10 5 9 2 11 6 8 1 12 7 10 1 13 7 25 1 14 7 26 1 15 8 11 2 16 9 12 1 17 9 27 1 18 10 13 2 19 10 14 1 20 11 15 1 21 11 28 1 22 12 15 2 23 13 16 1 24 13 29 1 25 14 17 2 26 14 30 1 27 15 18 1 28 16 19 2 29 16 31 1 30 17 19 1 31 17 32 1 32 18 33 1 33 18 34 1 34 19 20 1 35 20 21 1 36 20 22 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1