@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445936 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 10.7232 -6.5289 0.8687 O.2 1 noname -0.2636 2 C1 9.8332 -6.7608 0.0178 C.2 1 noname 0.1347 3 N1 10.1611 -7.2878 -1.2110 N.3 1 noname -0.0847 4 C2 8.4652 -6.4668 0.3009 C.2 1 noname 0.0949 5 N2 9.2571 -7.5377 -2.0839 N.2 1 noname -0.1894 6 C3 11.4440 -7.5657 -1.5639 C.2 1 noname -0.0078 7 C4 7.4962 -6.8028 -0.6749 C.2 1 noname 0.0168 8 C5 8.1192 -5.7588 1.5708 C.3 1 noname -0.0149 9 C6 7.9721 -7.3357 -1.9028 C.2 1 noname 0.0544 10 C7 12.1079 -6.7537 -2.5059 C.2 1 noname -0.0189 11 C8 12.1219 -8.6666 -1.0009 C.2 1 noname -0.0189 12 N3 6.1362 -6.7367 -0.4569 N.3 1 noname 0.0493 13 C9 8.2821 -6.6777 2.7958 C.3 1 noname -0.0584 14 C10 8.9111 -4.4518 1.7799 C.3 1 noname -0.0584 15 C11 13.4348 -7.0346 -2.8748 C.2 1 noname -0.0492 16 C12 13.4488 -8.9476 -1.3699 C.2 1 noname -0.0492 17 N4 5.6042 -6.9356 0.7120 N.2 1 noname -0.2141 18 C13 5.1142 -6.5707 -1.3308 C.2 1 noname 0.0227 19 C14 14.1058 -8.1306 -2.3068 C.2 1 noname -0.0515 20 N5 4.3122 -6.9246 0.6750 N.2 1 noname -0.1375 21 C15 3.9423 -6.7086 -0.5908 C.2 1 noname 0.0846 22 C16 5.1612 -6.1916 -2.7547 C.3 1 noname 0.0375 23 C17 2.6073 -6.6305 -1.0248 C.2 1 noname 0.1454 24 O2 2.3292 -6.4355 -2.2297 O.2 1 noname -0.2825 25 C18 1.5033 -6.7845 -0.0718 C.3 1 noname 0.0008 26 H1 7.0842 -5.4298 1.5519 H 1 noname 0.0349 27 H2 7.3280 -7.6296 -2.6348 H 1 noname 0.0874 28 H3 11.6259 -5.9567 -2.9218 H 1 noname 0.0640 29 H4 11.6499 -9.2626 -0.3199 H 1 noname 0.0640 30 H5 9.3270 -6.9617 2.9268 H 1 noname 0.0236 31 H6 7.6781 -7.5776 2.6689 H 1 noname 0.0236 32 H7 7.9431 -6.1527 3.6888 H 1 noname 0.0236 33 H8 8.4600 -3.8898 2.5989 H 1 noname 0.0236 34 H9 9.9500 -4.6547 2.0369 H 1 noname 0.0236 35 H10 8.8730 -3.8408 0.8769 H 1 noname 0.0236 36 H11 13.9108 -6.4416 -3.5557 H 1 noname 0.0623 37 H12 13.9348 -9.7445 -0.9588 H 1 noname 0.0623 38 H13 15.0687 -8.3335 -2.5737 H 1 noname 0.0622 39 H14 4.4822 -5.3556 -2.9307 H 1 noname 0.0294 40 H15 6.1561 -5.8686 -3.0507 H 1 noname 0.0294 41 H16 4.8511 -7.0376 -3.3686 H 1 noname 0.0294 42 H17 0.5483 -6.6985 -0.5907 H 1 noname 0.0314 43 H18 1.5622 -7.7644 0.4032 H 1 noname 0.0314 44 H19 1.5652 -6.0075 0.6911 H 1 noname 0.0314 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 8 13 1 14 8 14 1 15 8 26 1 16 9 27 1 17 10 15 1 18 10 28 1 19 11 16 2 20 11 29 1 21 12 17 1 22 12 18 1 23 13 30 1 24 13 31 1 25 13 32 1 26 14 33 1 27 14 34 1 28 14 35 1 29 15 19 2 30 15 36 1 31 16 19 1 32 16 37 1 33 17 20 2 34 18 21 2 35 18 22 1 36 19 38 1 37 20 21 1 38 21 23 1 39 22 39 1 40 22 40 1 41 22 41 1 42 23 24 2 43 23 25 1 44 25 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1