@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446192 70 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 21.0646 -13.4616 0.2716 Cl 1 noname -0.0649 2 C1 21.3995 -14.8075 1.2507 C.2 1 noname 0.0372 3 C2 22.4875 -15.6755 0.9927 C.2 1 noname 0.0571 4 C3 20.5565 -15.0515 2.3498 C.2 1 noname -0.0143 5 F1 23.2615 -15.4314 -0.0272 F 1 noname -0.1561 6 C4 22.7364 -16.7935 1.8308 C.2 1 noname 0.0089 7 C5 20.7914 -16.1505 3.1868 C.2 1 noname -0.0540 8 C6 21.8694 -17.0084 2.9268 C.2 1 noname -0.0387 9 C7 23.8604 -17.7654 1.6388 C.3 1 noname 0.0311 10 C8 23.7964 -18.7644 0.4398 C.3 1 noname 0.1042 11 C9 25.2744 -17.1444 1.5208 C.3 1 noname 0.0904 12 C10 22.6023 -18.7343 -0.4590 C.2 1 noname 0.1367 13 C11 23.5813 -20.1374 0.9339 C.2 1 noname 0.0470 14 C12 25.1853 -18.6713 -0.2510 C.3 1 noname 0.0276 15 N1 26.0663 -18.1524 0.8029 N.3 1 noname -0.3014 16 C13 25.8903 -16.8363 2.8239 C.2 1 noname 0.1395 17 O1 22.2922 -17.7812 -1.2050 O.2 1 noname -0.2712 18 N2 21.8722 -19.8683 -0.4290 N.3 1 noname -0.1283 19 S1 24.4493 -21.1323 2.0509 S.3 1 noname -0.1875 20 C14 22.4583 -20.7103 0.4089 C.2 1 noname 0.0309 21 C15 25.2273 -17.7733 -1.5110 C.3 1 noname -0.0314 22 O2 26.2273 -15.6553 3.0620 O.2 1 noname -0.2694 23 N3 26.0383 -17.8573 3.7060 N.3 1 noname -0.1248 24 C16 23.2272 -22.3433 1.7770 C.2 1 noname 0.0651 25 C17 22.2232 -21.9903 0.8740 C.2 1 noname 0.0332 26 C18 26.6132 -17.6082 -2.1830 C.3 1 noname -0.0367 27 C19 26.5392 -17.8613 4.9730 C.2 1 noname 0.0199 28 Cl2 23.2692 -23.8373 2.5611 Cl 1 noname -0.0513 29 C20 26.3922 -16.8902 -3.5290 C.3 1 noname -0.0601 30 C21 27.5682 -16.7402 -1.3390 C.3 1 noname -0.0601 31 C22 27.2692 -18.9722 -2.4630 C.3 1 noname -0.0601 32 C23 26.5202 -19.1083 5.6331 C.2 1 noname 0.0358 33 C24 27.0522 -16.7352 5.6521 C.2 1 noname -0.0138 34 O3 26.0111 -20.1783 4.9451 O.3 1 noname -0.2694 35 C25 27.0092 -19.2122 6.9532 C.2 1 noname 0.0171 36 C26 27.5351 -16.8491 6.9651 C.2 1 noname -0.0231 37 C27 25.9051 -21.4902 5.5062 C.3 1 noname 0.0424 38 C28 27.5211 -18.0892 7.6382 C.2 1 noname -0.0048 39 C29 28.0020 -18.2131 8.9643 C.2 1 noname 0.0085 40 O4 27.9900 -19.3131 9.5624 O.2 1 noname -0.2975 41 N4 28.4940 -17.1720 9.6553 N.3 1 noname -0.0881 42 H1 19.7684 -14.4334 2.5488 H 1 noname 0.0639 43 H2 20.1793 -16.3254 3.9839 H 1 noname 0.0623 44 H3 22.0214 -17.8034 3.5489 H 1 noname 0.0626 45 H4 23.8924 -18.3744 2.5479 H 1 noname 0.0389 46 H5 25.2654 -16.2383 0.9179 H 1 noname 0.0569 47 H6 25.5373 -19.6613 -0.5470 H 1 noname 0.0480 48 H7 26.2103 -18.9253 1.4560 H 1 noname 0.1233 49 H8 21.0701 -20.0402 -0.9460 H 1 noname 0.1371 50 H9 24.8472 -16.7852 -1.2650 H 1 noname 0.0288 51 H10 24.5592 -18.2162 -2.2510 H 1 noname 0.0288 52 H11 25.7252 -18.7193 3.3900 H 1 noname 0.1372 53 H12 21.4351 -22.5792 0.6010 H 1 noname 0.0664 54 H13 25.9321 -15.9161 -3.3580 H 1 noname 0.0236 55 H14 25.7361 -17.4852 -4.1650 H 1 noname 0.0236 56 H15 27.3452 -16.7481 -4.0390 H 1 noname 0.0236 57 H16 27.9202 -17.2921 -0.4689 H 1 noname 0.0236 58 H17 27.0552 -15.8361 -1.0079 H 1 noname 0.0236 59 H18 28.4362 -16.4571 -1.9369 H 1 noname 0.0236 60 H19 26.5782 -19.6102 -3.0150 H 1 noname 0.0236 61 H20 27.5362 -19.4602 -1.5249 H 1 noname 0.0236 62 H21 28.1752 -18.8331 -3.0539 H 1 noname 0.0236 63 H22 27.0791 -15.8211 5.2041 H 1 noname 0.0640 64 H23 26.9881 -20.1202 7.4202 H 1 noname 0.0658 65 H24 27.8971 -16.0131 7.4252 H 1 noname 0.0631 66 H25 25.4650 -22.1552 4.7632 H 1 noname 0.0535 67 H26 26.8930 -21.8662 5.7762 H 1 noname 0.0535 68 H27 25.2630 -21.4732 6.3882 H 1 noname 0.0535 69 H28 28.8100 -17.3070 10.5614 H 1 noname 0.1274 70 H29 28.5330 -16.2910 9.2534 H 1 noname 0.1274 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 42 1 8 6 8 2 9 6 9 1 10 7 8 1 11 7 43 1 12 8 44 1 13 9 10 1 14 9 11 1 15 9 45 1 16 10 12 1 17 10 13 1 18 10 14 1 19 11 15 1 20 11 16 1 21 11 46 1 22 12 17 2 23 12 18 1 24 13 19 1 25 13 20 2 26 14 21 1 27 14 15 1 28 14 47 1 29 15 48 1 30 16 22 2 31 16 23 1 32 18 20 1 33 18 49 1 34 19 24 1 35 20 25 1 36 21 26 1 37 21 50 1 38 21 51 1 39 23 27 1 40 23 52 1 41 24 28 1 42 24 25 2 43 25 53 1 44 26 29 1 45 26 30 1 46 26 31 1 47 27 32 2 48 27 33 1 49 29 54 1 50 29 55 1 51 29 56 1 52 30 57 1 53 30 58 1 54 30 59 1 55 31 60 1 56 31 61 1 57 31 62 1 58 32 34 1 59 32 35 1 60 33 36 2 61 33 63 1 62 34 37 1 63 35 38 2 64 35 64 1 65 36 38 1 66 36 65 1 67 37 66 1 68 37 67 1 69 37 68 1 70 38 39 1 71 39 40 2 72 39 41 1 73 41 69 1 74 41 70 1 @SUBSTRUCTURE 1 noname 1