@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443157 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 21.9462 -15.3459 5.6350 O.2 1 noname -0.2593 2 C1 22.7592 -14.4508 5.3181 C.2 1 noname 0.1184 3 N1 23.9581 -14.7398 4.7561 N.3 1 noname -0.1274 4 C2 22.4181 -13.1137 5.5581 C.2 1 noname 0.0167 5 C3 24.4031 -16.0057 4.5562 C.2 1 noname -0.0182 6 N2 23.1981 -12.0497 5.3032 N.2 1 noname -0.1876 7 N3 21.2541 -12.7097 6.0812 N.3 1 noname 0.0350 8 C4 24.0010 -16.7827 3.4482 C.2 1 noname -0.0182 9 C5 25.2840 -16.5447 5.5082 C.2 1 noname -0.0328 10 C6 22.5010 -10.9606 5.6782 C.2 1 noname 0.0621 11 C7 21.2670 -11.3766 6.1632 C.2 1 noname 0.0075 12 C8 23.1330 -16.2926 2.4862 C.2 1 noname -0.0420 13 C9 24.4830 -18.0986 3.3243 C.2 1 noname -0.0432 14 C10 25.7410 -17.8676 5.3823 C.2 1 noname -0.0549 15 C11 20.3040 -10.6286 6.6013 C.1 1 noname 0.0796 16 C12 23.5849 -15.4306 1.5643 C.2 1 noname -0.0645 17 C13 21.7519 -16.7446 2.5213 C.3 1 noname -0.0270 18 C14 25.3410 -18.6736 4.2903 C.2 1 noname -0.0504 19 N4 19.4489 -9.9675 6.9913 N.1 1 noname -0.1742 20 C15 22.7619 -14.8685 0.5173 C.3 1 noname -0.0293 21 C16 20.9279 -16.3665 1.2763 C.3 1 noname -0.0437 22 C17 25.7859 -20.0936 4.1353 C.3 1 noname 0.0245 23 C18 21.2498 -14.9365 0.8094 C.3 1 noname -0.0316 24 C19 24.5669 -21.0485 4.0184 C.3 1 noname 0.0076 25 C20 26.6419 -20.2255 2.8544 C.3 1 noname -0.0546 26 C21 26.6679 -20.6175 5.2974 C.3 1 noname -0.0546 27 C22 20.8528 -13.8995 1.8784 C.3 1 noname -0.0596 28 C23 20.4668 -14.6335 -0.4815 C.3 1 noname -0.0596 29 N5 23.7219 -20.9705 5.2334 N.3 1 noname -0.2978 30 C24 23.7568 -22.2315 6.0025 C.3 1 noname 0.0219 31 C25 22.3238 -20.6134 4.9165 C.3 1 noname 0.0219 32 C26 22.9567 -22.0644 7.3015 C.3 1 noname 0.0595 33 C27 21.5207 -20.4604 6.2165 C.3 1 noname 0.0595 34 O2 21.6277 -21.6564 6.9866 O.3 1 noname -0.3786 35 H1 24.5491 -14.0027 4.5312 H 1 noname 0.1375 36 H2 20.5230 -13.2896 6.3502 H 1 noname 0.1552 37 H3 25.5840 -15.9846 6.3063 H 1 noname 0.0639 38 H4 22.8270 -9.9976 5.6123 H 1 noname 0.0868 39 H5 24.1940 -18.6596 2.5263 H 1 noname 0.0632 40 H6 26.3650 -18.2376 6.0953 H 1 noname 0.0626 41 H7 24.5419 -15.1645 1.5703 H 1 noname 0.0579 42 H8 21.7169 -17.8316 2.6153 H 1 noname 0.0316 43 H9 21.2659 -16.3145 3.3963 H 1 noname 0.0316 44 H10 23.0459 -13.8255 0.3703 H 1 noname 0.0315 45 H11 22.9778 -15.4145 -0.4016 H 1 noname 0.0315 46 H12 19.8638 -16.4505 1.5083 H 1 noname 0.0275 47 H13 21.1668 -17.0655 0.4723 H 1 noname 0.0275 48 H14 23.9869 -20.7944 3.1294 H 1 noname 0.0439 49 H15 24.9338 -22.0655 3.8734 H 1 noname 0.0439 50 H16 26.9929 -21.2525 2.7494 H 1 noname 0.0240 51 H17 27.5079 -19.5635 2.9174 H 1 noname 0.0240 52 H18 26.0589 -19.9665 1.9704 H 1 noname 0.0240 53 H19 27.5929 -20.0455 5.3584 H 1 noname 0.0240 54 H20 26.9209 -21.6645 5.1214 H 1 noname 0.0240 55 H21 26.1339 -20.5425 6.2445 H 1 noname 0.0240 56 H22 19.7877 -13.9814 2.0965 H 1 noname 0.0236 57 H23 21.0647 -12.8934 1.5135 H 1 noname 0.0236 58 H24 21.4158 -14.0634 2.7965 H 1 noname 0.0236 59 H25 20.7257 -13.6394 -0.8475 H 1 noname 0.0236 60 H26 19.3947 -14.6715 -0.2835 H 1 noname 0.0236 61 H27 20.7117 -15.3694 -1.2485 H 1 noname 0.0236 62 H28 23.3237 -23.0414 5.4135 H 1 noname 0.0454 63 H29 24.7867 -22.4864 6.2535 H 1 noname 0.0454 64 H30 22.2957 -19.6664 4.3765 H 1 noname 0.0454 65 H31 21.8688 -21.3904 4.2995 H 1 noname 0.0454 66 H32 22.9287 -23.0134 7.8376 H 1 noname 0.0579 67 H33 23.4347 -21.3094 7.9286 H 1 noname 0.0579 68 H34 20.4737 -20.2733 5.9796 H 1 noname 0.0579 69 H35 21.9157 -19.6193 6.7896 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 36 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 37 1 17 10 11 2 18 10 38 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 39 1 24 14 18 1 25 14 40 1 26 15 19 3 27 16 20 1 28 16 41 1 29 17 21 1 30 17 42 1 31 17 43 1 32 18 22 1 33 20 23 1 34 20 44 1 35 20 45 1 36 21 23 1 37 21 46 1 38 21 47 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 29 1 45 24 48 1 46 24 49 1 47 25 50 1 48 25 51 1 49 25 52 1 50 26 53 1 51 26 54 1 52 26 55 1 53 27 56 1 54 27 57 1 55 27 58 1 56 28 59 1 57 28 60 1 58 28 61 1 59 29 30 1 60 29 31 1 61 30 32 1 62 30 62 1 63 30 63 1 64 31 33 1 65 31 64 1 66 31 65 1 67 32 34 1 68 32 66 1 69 32 67 1 70 33 34 1 71 33 68 1 72 33 69 1 @SUBSTRUCTURE 1 noname 1