@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448102 70 75 1 SMALL USER_CHARGES @ATOM 1 S1 12.0625 -15.3860 -3.4745 S 1 noname -0.0820 2 O1 11.1935 -15.6070 -2.1604 O.2 1 noname -0.1923 3 O2 12.8455 -16.5650 -4.1994 O.2 1 noname -0.1923 4 N1 13.2605 -14.2770 -3.0604 N.3 1 noname 0.0975 5 C1 11.0905 -14.6050 -4.6834 C.2 1 noname 0.0614 6 C2 14.1755 -14.4859 -2.0884 C.2 1 noname 0.0403 7 C3 11.6855 -14.0589 -5.8374 C.2 1 noname 0.1045 8 C4 9.6955 -14.5169 -4.5144 C.2 1 noname 0.0438 9 C5 15.0754 -13.4559 -1.7644 C.2 1 noname 0.0651 10 C6 14.2664 -15.6999 -1.3814 C.2 1 noname -0.0063 11 F1 12.9744 -14.1269 -6.0084 F 1 noname -0.1491 12 C7 10.8904 -13.4289 -6.8113 C.2 1 noname 0.0636 13 C8 8.9004 -13.8879 -5.4883 C.2 1 noname 0.0109 14 O3 15.0094 -12.2738 -2.4403 O.3 1 noname -0.2402 15 N2 15.9904 -13.6558 -0.7833 N.2 1 noname -0.2234 16 C9 15.2234 -15.8949 -0.3593 C.2 1 noname -0.0194 17 C10 9.4983 -13.3428 -6.6383 C.2 1 noname 0.0640 18 C11 15.9254 -11.2238 -2.1283 C.3 1 noname 0.0441 19 C12 16.0893 -14.8128 -0.0853 C.2 1 noname 0.0003 20 C13 15.3104 -17.1228 0.3616 C.2 1 noname -0.0364 21 F2 8.7623 -12.7588 -7.5412 F 1 noname -0.1601 22 C14 15.6383 -17.1388 1.7387 C.2 1 noname -0.0283 23 C15 15.0684 -18.3618 -0.2782 C.2 1 noname -0.0319 24 C16 15.7193 -18.3497 2.4557 C.2 1 noname -0.0374 25 C17 15.1503 -19.5747 0.4257 C.2 1 noname -0.0105 26 C18 15.4733 -19.5727 1.7918 C.2 1 noname 0.0250 27 C19 16.0313 -18.3867 3.8268 C.2 1 noname -0.0257 28 N3 15.5522 -20.7357 2.4808 N.2 1 noname -0.2603 29 C20 16.0982 -19.6086 4.5358 C.2 1 noname -0.0257 30 C21 15.8532 -20.7956 3.8008 C.2 1 noname 0.0287 31 C22 16.3952 -19.6086 5.9269 C.2 1 noname -0.0688 32 N4 15.9282 -22.0226 4.3409 N.3 1 noname -0.1162 33 C23 17.4642 -18.8366 6.4379 C.2 1 noname -0.0447 34 C24 15.6181 -20.3595 6.8389 C.2 1 noname -0.0447 35 C25 17.7521 -18.8235 7.8130 C.2 1 noname -0.0612 36 C26 15.9051 -20.3455 8.2140 C.2 1 noname -0.0612 37 C27 16.9751 -19.5775 8.7110 C.2 1 noname -0.0278 38 N5 17.2471 -19.5575 10.0431 N.3 1 noname -0.1317 39 C28 16.2800 -19.1124 10.9951 C.3 1 noname 0.0267 40 C29 18.5260 -19.9354 10.5551 C.3 1 noname 0.0267 41 C30 16.8750 -17.9444 11.7971 C.3 1 noname 0.0599 42 C31 19.1070 -18.7614 11.3591 C.3 1 noname 0.0599 43 O4 18.1479 -18.3213 12.3212 O.3 1 noname -0.3786 44 H1 13.2985 -13.4420 -3.5504 H 1 noname 0.1507 45 H2 9.2574 -14.9119 -3.6813 H 1 noname 0.0641 46 H3 13.6124 -16.4499 -1.6083 H 1 noname 0.0648 47 H4 11.3254 -13.0318 -7.6463 H 1 noname 0.0684 48 H5 7.8903 -13.8288 -5.3563 H 1 noname 0.0653 49 H6 16.9513 -11.5548 -2.3002 H 1 noname 0.0535 50 H7 15.8113 -10.9197 -1.0862 H 1 noname 0.0535 51 H8 15.7173 -10.3687 -2.7712 H 1 noname 0.0535 52 H9 16.8103 -14.8888 0.6327 H 1 noname 0.0846 53 H10 15.8063 -16.2597 2.2337 H 1 noname 0.0636 54 H11 14.8383 -18.3947 -1.2732 H 1 noname 0.0629 55 H12 14.9752 -20.4567 -0.0571 H 1 noname 0.0645 56 H13 16.1992 -17.5067 4.3208 H 1 noname 0.0637 57 H14 16.1611 -22.1335 5.2750 H 1 noname 0.1258 58 H15 15.7581 -22.7996 3.7869 H 1 noname 0.1258 59 H16 18.0471 -18.2825 5.8090 H 1 noname 0.0629 60 H17 14.8261 -20.9145 6.5090 H 1 noname 0.0629 61 H18 18.5291 -18.2585 8.1600 H 1 noname 0.0639 62 H19 15.3301 -20.8935 8.8550 H 1 noname 0.0639 63 H20 16.0489 -19.9304 11.6781 H 1 noname 0.0458 64 H21 15.3550 -18.7793 10.5191 H 1 noname 0.0458 65 H22 18.4019 -20.7904 11.2211 H 1 noname 0.0458 66 H23 19.2250 -20.2094 9.7631 H 1 noname 0.0458 67 H24 16.9919 -17.0773 11.1442 H 1 noname 0.0579 68 H25 16.2049 -17.6863 12.6172 H 1 noname 0.0579 69 H26 19.3489 -17.9404 10.6832 H 1 noname 0.0579 70 H27 20.0139 -19.0833 11.8722 H 1 noname 0.0579 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 44 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 45 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 46 1 19 12 17 2 20 12 47 1 21 13 17 1 22 13 48 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 49 1 29 18 50 1 30 18 51 1 31 19 52 1 32 20 22 2 33 20 23 1 34 22 24 1 35 22 53 1 36 23 25 2 37 23 54 1 38 24 26 1 39 24 27 2 40 25 26 1 41 25 55 1 42 26 28 2 43 27 29 1 44 27 56 1 45 28 30 1 46 29 31 1 47 29 30 2 48 30 32 1 49 31 33 2 50 31 34 1 51 32 57 1 52 32 58 1 53 33 35 1 54 33 59 1 55 34 36 2 56 34 60 1 57 35 37 2 58 35 61 1 59 36 37 1 60 36 62 1 61 37 38 1 62 38 39 1 63 38 40 1 64 39 41 1 65 39 63 1 66 39 64 1 67 40 42 1 68 40 65 1 69 40 66 1 70 41 43 1 71 41 67 1 72 41 68 1 73 42 43 1 74 42 69 1 75 42 70 1 @SUBSTRUCTURE 1 noname 1