@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447091 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.2885 -10.7532 0.5313 Cl 1 noname -0.0851 2 C1 9.7415 -10.2312 0.9723 C.2 1 noname -0.0112 3 C2 9.5784 -9.3522 2.0614 C.2 1 noname -0.0140 4 C3 8.6125 -10.6751 0.2514 C.2 1 noname -0.0187 5 C4 8.2834 -8.9341 2.4074 C.2 1 noname -0.0168 6 C5 7.3214 -10.2451 0.6125 C.2 1 noname -0.0227 7 C6 7.1604 -9.3631 1.7015 C.2 1 noname -0.0114 8 C7 7.9164 -8.0421 3.4955 C.3 1 noname -0.0125 9 N1 6.0393 -8.8140 2.2395 N.3 1 noname -0.1293 10 C8 6.3813 -8.0060 3.3715 C.3 1 noname 0.0150 11 C9 4.7493 -8.9550 1.7956 C.2 1 noname 0.1367 12 O1 4.4743 -9.6259 0.7756 O.2 1 noname -0.2721 13 C10 3.6113 -8.3110 2.4716 C.3 1 noname 0.0751 14 C11 3.2923 -8.9839 3.7346 C.2 1 noname -0.0081 15 N2 3.4312 -8.3479 4.8787 N.2 1 noname -0.2268 16 N3 2.8582 -10.2728 3.7457 N.3 1 noname 0.0400 17 C12 3.1851 -8.8738 6.0827 C.2 1 noname -0.0239 18 C13 2.5731 -10.8948 4.9177 C.2 1 noname 0.0583 19 N4 3.4051 -8.0908 7.1947 N.3 1 noname -0.1067 20 C14 2.7321 -10.2038 6.1318 C.2 1 noname 0.0684 21 O2 2.1781 -12.0797 4.9087 O.2 1 noname -0.2904 22 C15 3.9001 -6.7468 7.0838 C.3 1 noname 0.0281 23 C16 3.2020 -8.5127 8.5518 C.3 1 noname 0.0281 24 C17 5.2340 -6.6367 7.8398 C.3 1 noname 0.0599 25 C18 4.5330 -8.4117 9.3138 C.3 1 noname 0.0599 26 O3 5.0599 -7.0927 9.1799 O.3 1 noname -0.3786 27 H1 10.3824 -9.0211 2.5964 H 1 noname 0.0641 28 H2 8.7224 -11.3130 -0.5384 H 1 noname 0.0638 29 H3 6.5174 -10.5780 0.0825 H 1 noname 0.0640 30 H4 8.3463 -7.0511 3.3465 H 1 noname 0.0330 31 H5 8.2213 -8.4550 4.4585 H 1 noname 0.0330 32 H6 5.9403 -8.4110 4.2836 H 1 noname 0.0443 33 H7 6.0513 -6.9760 3.2266 H 1 noname 0.0443 34 H8 2.7303 -8.3589 1.8297 H 1 noname 0.0438 35 H9 3.8443 -7.2599 2.6496 H 1 noname 0.0438 36 H10 2.7531 -10.7548 2.9108 H 1 noname 0.1386 37 H11 2.5220 -10.6777 7.0078 H 1 noname 0.0708 38 H12 3.1810 -6.0647 7.5398 H 1 noname 0.0459 39 H13 4.0650 -6.4257 6.0548 H 1 noname 0.0459 40 H14 2.4790 -7.8466 9.0228 H 1 noname 0.0459 41 H15 2.8320 -9.5296 8.6518 H 1 noname 0.0459 42 H16 5.9869 -7.2466 7.3389 H 1 noname 0.0580 43 H17 5.5639 -5.5977 7.8499 H 1 noname 0.0580 44 H18 5.2429 -9.1326 8.9058 H 1 noname 0.0580 45 H19 4.3679 -8.6296 10.3688 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 29 1 12 7 9 1 13 8 10 1 14 8 30 1 15 8 31 1 16 9 11 1 17 9 10 1 18 10 32 1 19 10 33 1 20 11 12 2 21 11 13 1 22 13 14 1 23 13 34 1 24 13 35 1 25 14 15 2 26 14 16 1 27 15 17 1 28 16 18 1 29 16 36 1 30 17 19 1 31 17 20 2 32 18 21 2 33 18 20 1 34 19 22 1 35 19 23 1 36 20 37 1 37 22 24 1 38 22 38 1 39 22 39 1 40 23 25 1 41 23 40 1 42 23 41 1 43 24 26 1 44 24 42 1 45 24 43 1 46 25 26 1 47 25 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1