@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439722 54 57 1 SMALL USER_CHARGES @ATOM 1 S1 12.6000 -11.4255 5.2069 S.3 1 noname -0.1497 2 C1 14.3220 -11.2015 5.1210 C.2 1 noname 0.1124 3 C2 12.8450 -11.8564 6.8619 C.2 1 noname 0.0467 4 N1 14.9989 -11.4414 6.2570 N.2 1 noname -0.1909 5 N2 14.9899 -10.8084 4.0171 N.3 1 noname -0.0929 6 C3 14.1809 -11.8124 7.2480 C.2 1 noname 0.0352 7 C4 11.8450 -12.2213 7.7770 C.2 1 noname 0.0017 8 C5 14.4299 -10.5354 2.8171 C.2 1 noname 0.1389 9 C6 14.5549 -12.1353 8.5600 C.2 1 noname -0.0042 10 C7 12.1859 -12.5523 9.1150 C.2 1 noname -0.0245 11 O1 13.1998 -10.6363 2.6032 O.2 1 noname -0.2741 12 C8 15.2998 -10.1023 1.7182 C.3 1 noname 0.0228 13 C9 13.5569 -12.5022 9.4830 C.2 1 noname -0.0289 14 C10 11.1799 -12.9172 10.0620 C.2 1 noname -0.0334 15 C11 15.9958 -8.7673 2.0423 C.3 1 noname -0.0321 16 C12 9.8778 -12.3762 10.0041 C.2 1 noname 0.0073 17 C13 11.4338 -13.8361 11.1071 C.2 1 noname 0.0007 18 C14 16.8787 -8.3272 0.8633 C.3 1 noname -0.0011 19 N3 8.9388 -12.7321 10.9121 N.2 1 noname -0.2569 20 C15 10.4498 -14.2020 12.0531 C.2 1 noname 0.0117 21 N4 17.7047 -7.1502 1.2054 N.3 1 noname -0.2987 22 C16 9.1767 -13.6090 11.9132 C.2 1 noname 0.0560 23 C17 10.7207 -15.1669 13.1522 C.3 1 noname 0.4191 24 C18 18.7176 -6.9421 0.1484 C.3 1 noname 0.0219 25 C19 16.8766 -5.9311 1.3394 C.3 1 noname 0.0219 26 N5 8.1657 -13.8840 12.7492 N.3 1 noname -0.1108 27 F1 12.0057 -15.6589 13.1642 F 1 noname -0.1660 28 F2 10.5177 -14.5689 14.3722 F 1 noname -0.1660 29 F3 9.8827 -16.2509 13.0532 F 1 noname -0.1660 30 C20 19.6005 -5.7341 0.4905 C.3 1 noname 0.0595 31 C21 17.7635 -4.7211 1.6695 C.3 1 noname 0.0595 32 O2 18.7775 -4.5860 0.6765 O.3 1 noname -0.3786 33 H1 15.9508 -10.7114 4.0921 H 1 noname 0.1394 34 H2 10.8769 -12.2533 7.4570 H 1 noname 0.0644 35 H3 15.5348 -12.1013 8.8430 H 1 noname 0.0646 36 H4 14.7048 -9.9793 0.8123 H 1 noname 0.0361 37 H5 16.0527 -10.8713 1.5413 H 1 noname 0.0361 38 H6 13.8438 -12.7202 10.4381 H 1 noname 0.0629 39 H7 16.6217 -8.8822 2.9293 H 1 noname 0.0284 40 H8 15.2367 -8.0082 2.2333 H 1 noname 0.0284 41 H9 9.6238 -11.6971 9.2852 H 1 noname 0.0846 42 H10 12.3577 -14.2620 11.1801 H 1 noname 0.0637 43 H11 16.2496 -8.1092 -0.0015 H 1 noname 0.0430 44 H12 17.5386 -9.1602 0.6114 H 1 noname 0.0430 45 H13 18.2275 -6.7661 -0.8104 H 1 noname 0.0454 46 H14 19.3525 -7.8250 0.0675 H 1 noname 0.0454 47 H15 16.3406 -5.7370 0.4085 H 1 noname 0.0454 48 H16 16.1565 -6.0510 2.1475 H 1 noname 0.0454 49 H17 7.3057 -13.4559 12.6183 H 1 noname 0.1258 50 H18 8.2897 -14.5079 13.4823 H 1 noname 0.1258 51 H19 20.1615 -5.9370 1.4035 H 1 noname 0.0579 52 H20 20.2995 -5.5500 -0.3263 H 1 noname 0.0579 53 H21 18.2254 -4.8650 2.6475 H 1 noname 0.0579 54 H22 17.1555 -3.8170 1.6905 H 1 noname 0.0579 @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 6 1 8 5 8 1 9 5 33 1 10 6 9 1 11 7 10 2 12 7 34 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 35 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 36 1 21 12 37 1 22 13 38 1 23 14 16 2 24 14 17 1 25 15 18 1 26 15 39 1 27 15 40 1 28 16 19 1 29 16 41 1 30 17 20 2 31 17 42 1 32 18 21 1 33 18 43 1 34 18 44 1 35 19 22 2 36 20 23 1 37 20 22 1 38 21 24 1 39 21 25 1 40 22 26 1 41 23 27 1 42 23 28 1 43 23 29 1 44 24 30 1 45 24 45 1 46 24 46 1 47 25 31 1 48 25 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 30 32 1 53 30 51 1 54 30 52 1 55 31 32 1 56 31 53 1 57 31 54 1 @SUBSTRUCTURE 1 noname 1