@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444365 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.6417 -13.1962 1.6760 Cl 1 noname -0.0717 2 C1 11.0697 -14.0532 1.3531 C.2 1 noname 0.0246 3 C2 11.0507 -15.3681 0.8351 C.2 1 noname 0.0239 4 C3 12.2987 -13.4151 1.6061 C.2 1 noname -0.0073 5 N1 9.8526 -15.9781 0.6051 N.3 1 noname -0.1269 6 C4 12.2777 -16.0321 0.6112 C.2 1 noname 0.0154 7 C5 13.5077 -14.0800 1.3501 C.2 1 noname -0.0097 8 C6 9.5175 -16.7701 -0.4537 C.2 1 noname 0.1234 9 C7 13.5176 -15.3990 0.8492 C.2 1 noname -0.0026 10 O1 10.3775 -17.0250 -1.3297 O.2 1 noname -0.2701 11 C8 8.2025 -17.2901 -0.6047 C.2 1 noname 0.1147 12 C9 14.7426 -16.0590 0.5882 C.2 1 noname 0.0138 13 C10 7.1494 -17.0290 0.3263 C.2 1 noname 0.1282 14 C11 7.8824 -18.0940 -1.7157 C.2 1 noname 0.0444 15 O2 15.8206 -15.5790 1.0083 O.2 1 noname -0.2958 16 N2 14.7825 -17.1930 -0.1557 N.3 1 noname -0.0727 17 O3 7.3123 -16.3319 1.3513 O.2 1 noname -0.2690 18 N3 5.9003 -17.5360 0.1283 N.3 1 noname -0.1036 19 C12 6.5794 -18.6080 -1.8976 C.2 1 noname 0.0279 20 C13 15.9765 -17.9070 -0.4736 C.3 1 noname 0.0408 21 C14 5.5863 -18.3070 -0.9445 C.2 1 noname 0.0704 22 C15 6.2013 -19.4110 -2.9866 C.2 1 noname 0.0389 23 C16 15.8415 -19.3120 -0.0235 C.2 1 noname -0.0367 24 C17 16.2515 -17.8209 -1.9916 C.3 1 noname -0.0207 25 N4 4.3272 -18.7789 -1.0975 N.2 1 noname -0.1689 26 N5 4.9242 -19.8529 -3.0856 N.2 1 noname -0.1957 27 C18 16.7494 -19.8489 0.9134 C.2 1 noname -0.0177 28 C19 14.8044 -20.1339 -0.5145 C.2 1 noname -0.0481 29 C20 16.3784 -16.3668 -2.4746 C.3 1 noname -0.0058 30 C21 3.9811 -19.5479 -2.1585 C.2 1 noname 0.1242 31 C22 16.6274 -21.1799 1.3535 C.2 1 noname -0.0102 32 C23 14.6794 -21.4639 -0.0805 C.2 1 noname -0.0487 33 N6 17.4044 -15.6518 -1.7145 N.3 1 noname -0.3303 34 O4 2.6981 -19.9878 -2.2584 O.3 1 noname -0.2091 35 Cl2 17.7214 -21.8059 2.4816 Cl 1 noname -0.0841 36 C24 15.5893 -21.9879 0.8526 C.2 1 noname -0.0267 37 C25 2.3050 -20.7768 -3.3834 C.3 1 noname 0.0456 38 H1 12.3237 -12.4630 1.9752 H 1 noname 0.0639 39 H2 9.1445 -15.7670 1.2312 H 1 noname 0.1375 40 H3 12.2596 -16.9951 0.2722 H 1 noname 0.0648 41 H4 14.3856 -13.5900 1.5342 H 1 noname 0.0631 42 H5 8.5994 -18.3110 -2.4106 H 1 noname 0.0640 43 H6 13.9475 -17.5349 -0.5066 H 1 noname 0.1320 44 H7 5.2093 -17.3359 0.7774 H 1 noname 0.1390 45 H8 16.8365 -17.4569 0.0294 H 1 noname 0.0520 46 H9 6.8793 -19.6629 -3.7066 H 1 noname 0.0848 47 H10 17.1835 -18.3419 -2.2146 H 1 noname 0.0299 48 H11 15.4434 -18.2959 -2.5496 H 1 noname 0.0299 49 H12 17.5024 -19.2609 1.2755 H 1 noname 0.0641 50 H13 14.1344 -19.7618 -1.1885 H 1 noname 0.0626 51 H14 16.6504 -16.3658 -3.5305 H 1 noname 0.0426 52 H15 15.4223 -15.8558 -2.3575 H 1 noname 0.0426 53 H16 13.9273 -22.0499 -0.4434 H 1 noname 0.0623 54 H17 17.4253 -14.6947 -2.0745 H 1 noname 0.1184 55 H18 17.0693 -15.5937 -0.7484 H 1 noname 0.1184 56 H19 15.4883 -22.9548 1.1636 H 1 noname 0.0638 57 H20 2.8840 -21.7008 -3.4174 H 1 noname 0.0536 58 H21 2.4550 -20.2167 -4.3084 H 1 noname 0.0536 59 H22 1.2480 -21.0248 -3.2884 H 1 noname 0.0536 @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 38 1 8 5 8 1 9 5 39 1 10 6 9 2 11 6 40 1 12 7 9 1 13 7 41 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 42 1 25 16 20 1 26 16 43 1 27 18 21 1 28 18 44 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 45 1 34 21 25 1 35 22 26 2 36 22 46 1 37 23 27 2 38 23 28 1 39 24 29 1 40 24 47 1 41 24 48 1 42 25 30 2 43 26 30 1 44 27 31 1 45 27 49 1 46 28 32 2 47 28 50 1 48 29 33 1 49 29 51 1 50 29 52 1 51 30 34 1 52 31 35 1 53 31 36 2 54 32 36 1 55 32 53 1 56 33 54 1 57 33 55 1 58 34 37 1 59 36 56 1 60 37 57 1 61 37 58 1 62 37 59 1 @SUBSTRUCTURE 1 noname 1