@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447251 38 42 1 SMALL USER_CHARGES @ATOM 1 S1 14.5381 -5.5001 0.4357 S.3 1 noname -0.0165 2 C1 15.8011 -6.5820 -0.0211 C.2 1 noname 0.0769 3 C2 13.5211 -6.9010 0.2847 C.2 1 noname 0.0612 4 N1 17.0621 -6.2490 -0.1541 N.2 1 noname -0.1260 5 N2 15.3900 -7.8420 -0.2401 N.3 1 noname 0.1138 6 N3 14.1500 -7.9950 -0.0691 N.2 1 noname -0.2157 7 C3 12.1331 -6.8540 0.5248 C.2 1 noname 0.0096 8 C4 17.9720 -7.1470 -0.5101 C.2 1 noname 0.1449 9 C5 16.2750 -8.8139 -0.6101 C.2 1 noname 0.0384 10 C6 11.3200 -8.0000 0.3948 C.2 1 noname 0.0289 11 C7 11.5080 -5.6490 0.9068 C.2 1 noname -0.0088 12 O1 19.1490 -6.7329 -0.6100 O.2 1 noname -0.2535 13 C8 17.6349 -8.4859 -0.7620 C.2 1 noname 0.0851 14 N4 15.8040 -10.0189 -0.8080 N.2 1 noname -0.2461 15 N5 9.9869 -7.9229 0.6328 N.2 1 noname -0.2445 16 C9 10.1250 -5.6009 1.1468 C.2 1 noname -0.0164 17 C10 18.6129 -9.3439 -1.1260 C.2 1 noname 0.0124 18 C11 9.3709 -6.7739 1.0009 C.2 1 noname 0.0086 19 C12 18.4689 -10.6819 -1.4099 C.2 1 noname -0.0431 20 C13 18.5508 -11.6378 -0.3729 C.2 1 noname -0.0043 21 C14 18.2578 -11.1028 -2.7449 C.2 1 noname -0.0460 22 C15 18.4068 -12.9957 -0.6958 C.2 1 noname 0.0339 23 C16 18.1158 -12.4718 -3.0498 C.2 1 noname -0.0148 24 O2 18.4437 -14.0607 0.1241 O.3 1 noname -0.2448 25 C17 18.1937 -13.4037 -2.0038 C.2 1 noname 0.0334 26 C18 18.2377 -15.2097 -0.7127 C.3 1 noname 0.1587 27 O3 18.0877 -14.7426 -2.0627 O.3 1 noname -0.2453 28 H1 11.7229 -8.8969 0.1209 H 1 noname 0.0846 29 H2 12.0530 -4.7929 1.0148 H 1 noname 0.0630 30 H3 14.8909 -10.1818 -0.6930 H 1 noname 0.1889 31 H4 9.6759 -4.7269 1.4229 H 1 noname 0.0638 32 H5 19.5419 -9.0008 -1.2069 H 1 noname 0.0638 33 H6 8.3639 -6.7628 1.1700 H 1 noname 0.0839 34 H7 18.7058 -11.3538 0.5951 H 1 noname 0.0657 35 H8 18.2028 -10.4148 -3.4968 H 1 noname 0.0629 36 H9 17.9597 -12.7787 -4.0098 H 1 noname 0.0651 37 H10 19.0967 -15.8786 -0.6437 H 1 noname 0.0892 38 H11 17.3357 -15.7386 -0.4007 H 1 noname 0.0892 @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 8 1 8 5 9 1 9 5 6 1 10 7 10 2 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 2 15 9 13 1 16 10 15 1 17 10 28 1 18 11 16 2 19 11 29 1 20 13 17 2 21 14 30 1 22 15 18 2 23 16 18 1 24 16 31 1 25 17 19 1 26 17 32 1 27 18 33 1 28 19 20 2 29 19 21 1 30 20 22 1 31 20 34 1 32 21 23 2 33 21 35 1 34 22 24 1 35 22 25 2 36 23 25 1 37 23 36 1 38 24 26 1 39 25 27 1 40 26 27 1 41 26 37 1 42 26 38 1 @SUBSTRUCTURE 1 noname 1