@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443639 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 5.1634 -15.0166 0.0000 O.2 1 noname -0.2784 2 C1 5.7893 -14.8396 1.0679 C.2 1 noname 0.0792 3 N1 5.4243 -15.2985 2.2680 N.3 1 noname 0.0517 4 C2 6.9573 -14.1495 1.2400 C.2 1 noname 0.0759 5 C3 6.3522 -14.8874 3.1380 C.2 1 noname -0.0547 6 N2 7.2532 -14.1995 2.4860 N.2 1 noname -0.2007 7 C4 7.6762 -13.5145 0.3011 C.2 1 noname 0.0207 8 N3 6.3932 -15.1444 4.4690 N.3 1 noname -0.0077 9 C5 8.8422 -12.8135 0.5691 C.2 1 noname -0.0420 10 C6 7.4321 -14.7253 5.2341 C.2 1 noname -0.0405 11 C7 9.8441 -13.3354 1.4242 C.2 1 noname -0.0022 12 C8 9.0291 -11.5344 -0.0087 C.2 1 noname -0.0438 13 C9 7.7391 -13.3533 5.3531 C.2 1 noname -0.0455 14 C10 8.2840 -15.6753 5.8261 C.2 1 noname -0.0455 15 C11 10.9700 -12.5533 1.7212 C.2 1 noname 0.0346 16 C12 10.1751 -10.7664 0.2852 C.2 1 noname -0.0141 17 C13 8.9280 -12.9433 5.9761 C.2 1 noname -0.0303 18 C14 9.4710 -15.2623 6.4571 C.2 1 noname -0.0303 19 O2 12.0009 -12.8403 2.5352 O.3 1 noname -0.2448 20 C15 11.1309 -11.2943 1.1653 C.2 1 noname 0.0351 21 C16 9.8209 -13.9002 6.4992 C.2 1 noname -0.0220 22 C17 12.8528 -11.6833 2.5183 C.3 1 noname 0.1587 23 O3 12.2758 -10.7383 1.6013 O.3 1 noname -0.2450 24 O4 11.0479 -13.5732 7.0002 O.3 1 noname -0.2771 25 C18 11.7688 -12.4572 6.4643 C.3 1 noname 0.0768 26 C19 13.2307 -12.5281 6.9093 C.3 1 noname 0.0707 27 O5 13.9486 -11.4741 6.2754 O.3 1 noname -0.3765 28 C20 15.3655 -11.4781 6.4264 C.3 1 noname 0.0702 29 C21 15.9565 -10.2760 5.6835 C.3 1 noname 0.0702 30 O6 15.6294 -10.3540 4.2976 O.3 1 noname -0.3776 31 C22 16.0914 -9.2820 3.4806 C.3 1 noname 0.0591 32 C23 15.6834 -9.5339 2.0257 C.3 1 noname 0.0160 33 N4 16.1773 -8.4519 1.1728 N.3 1 noname -0.3282 34 H1 4.6392 -15.8285 2.4670 H 1 noname 0.1401 35 H2 7.3362 -13.5174 -0.6328 H 1 noname 0.0653 36 H3 5.7092 -15.7053 4.8641 H 1 noname 0.1367 37 H4 9.7500 -14.2613 1.8442 H 1 noname 0.0657 38 H5 8.3201 -11.1484 -0.6346 H 1 noname 0.0629 39 H6 7.1231 -12.6543 4.9371 H 1 noname 0.0640 40 H7 8.0710 -16.6702 5.7531 H 1 noname 0.0640 41 H8 10.3010 -9.8413 -0.1236 H 1 noname 0.0651 42 H9 9.1560 -11.9503 6.0172 H 1 noname 0.0650 43 H10 10.1049 -15.9602 6.8461 H 1 noname 0.0650 44 H11 13.8548 -11.9622 2.1893 H 1 noname 0.0892 45 H12 12.9068 -11.2462 3.5173 H 1 noname 0.0892 46 H13 11.7437 -12.4821 5.3724 H 1 noname 0.0596 47 H14 11.3318 -11.5212 6.8143 H 1 noname 0.0596 48 H15 13.2927 -12.4231 7.9934 H 1 noname 0.0590 49 H16 13.6476 -13.4911 6.6114 H 1 noname 0.0590 50 H17 15.6245 -11.4120 7.4834 H 1 noname 0.0590 51 H18 15.7785 -12.3970 6.0095 H 1 noname 0.0590 52 H19 15.5505 -9.3570 6.1085 H 1 noname 0.0590 53 H20 17.0404 -10.2800 5.8045 H 1 noname 0.0590 54 H21 15.6504 -8.3439 3.8217 H 1 noname 0.0579 55 H22 17.1783 -9.2149 3.5437 H 1 noname 0.0579 56 H23 16.1053 -10.4809 1.6878 H 1 noname 0.0449 57 H24 14.5974 -9.5759 1.9537 H 1 noname 0.0449 58 H25 15.8673 -8.6619 0.2208 H 1 noname 0.1185 59 H26 15.6873 -7.6029 1.4608 H 1 noname 0.1185 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 1 7 4 7 2 8 5 8 1 9 5 6 2 10 7 9 1 11 7 35 1 12 8 10 1 13 8 36 1 14 9 11 2 15 9 12 1 16 10 13 2 17 10 14 1 18 11 15 1 19 11 37 1 20 12 16 2 21 12 38 1 22 13 17 1 23 13 39 1 24 14 18 2 25 14 40 1 26 15 19 1 27 15 20 2 28 16 20 1 29 16 41 1 30 17 21 2 31 17 42 1 32 18 21 1 33 18 43 1 34 19 22 1 35 20 23 1 36 21 24 1 37 22 23 1 38 22 44 1 39 22 45 1 40 24 25 1 41 25 26 1 42 25 46 1 43 25 47 1 44 26 27 1 45 26 48 1 46 26 49 1 47 27 28 1 48 28 29 1 49 28 50 1 50 28 51 1 51 29 30 1 52 29 52 1 53 29 53 1 54 30 31 1 55 31 32 1 56 31 54 1 57 31 55 1 58 32 33 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1