@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444000 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.7111 0.5333 -0.3555 Cl 1 noname -0.0642 2 C1 1.3080 -0.9435 -0.9384 C.2 1 noname 0.0349 3 C2 0.6320 -1.6754 -1.9393 C.2 1 noname 0.0270 4 C3 2.5129 -1.4434 -0.4064 C.2 1 noname -0.0097 5 F1 -0.4889 -1.2564 -2.4633 F 1 noname -0.1617 6 C4 1.1689 -2.8904 -2.3993 C.2 1 noname -0.0008 7 C5 3.0439 -2.6694 -0.8503 C.2 1 noname -0.0240 8 C6 2.3698 -3.3813 -1.8632 C.2 1 noname -0.0392 9 N1 4.2218 -3.0813 -0.3133 N.3 1 noname 0.0049 10 C7 4.5427 -4.3462 0.0786 C.2 1 noname 0.0442 11 N2 3.6447 -5.3601 -0.0323 N.2 1 noname -0.2405 12 C8 5.8156 -4.6191 0.6246 C.2 1 noname -0.0127 13 C9 3.9176 -6.6270 0.3526 C.2 1 noname 0.0481 14 C10 6.0786 -5.9550 1.0206 C.2 1 noname 0.0543 15 C11 6.8195 -3.6401 0.7916 C.2 1 noname 0.0174 16 N3 5.1315 -6.9109 0.8736 N.2 1 noname -0.2501 17 C12 7.3265 -6.2990 1.5666 C.2 1 noname 0.0349 18 C13 8.0614 -3.9851 1.3537 C.2 1 noname 0.0245 19 C14 8.3184 -5.3170 1.7347 C.2 1 noname 0.0519 20 N4 9.0134 -3.0391 1.5247 N.3 1 noname -0.1258 21 O1 9.5403 -5.6279 2.2457 O.3 1 noname -0.2606 22 C15 9.3313 -2.5090 2.7287 C.2 1 noname 0.0399 23 C16 9.6562 -5.9458 3.6347 C.3 1 noname 0.0898 24 O2 8.6883 -2.7910 3.7677 O.2 1 noname -0.2744 25 N5 10.4012 -1.6980 2.8038 N.3 1 noname -0.0575 26 C17 11.1001 -5.7758 4.1027 C.3 1 noname 0.0736 27 C18 9.3812 -7.4207 3.9437 C.3 1 noname -0.0003 28 C19 10.8642 -1.1500 4.0288 C.3 1 noname 0.0168 29 O3 11.1691 -6.6018 5.2557 O.3 1 noname -0.3785 30 C20 10.3631 -7.7617 5.0717 C.3 1 noname 0.0494 31 C21 12.2231 -0.4690 3.8028 C.3 1 noname 0.0113 32 N6 13.1600 -1.3689 3.0889 N.3 1 noname -0.3025 33 C22 14.2599 -0.5999 2.4650 C.3 1 noname -0.0046 34 C23 13.6959 -2.4128 3.9919 C.3 1 noname -0.0046 35 C24 13.7949 0.0510 1.1561 C.3 1 noname -0.0524 36 C25 14.0849 -3.6607 3.1880 C.3 1 noname -0.0524 37 H1 3.0089 -0.9184 0.3155 H 1 noname 0.0656 38 H2 0.6879 -3.4203 -3.1282 H 1 noname 0.0654 39 H3 2.7538 -4.2582 -2.2172 H 1 noname 0.0640 40 H4 4.8837 -2.3933 -0.1503 H 1 noname 0.1357 41 H5 3.2146 -7.3589 0.2507 H 1 noname 0.1062 42 H6 6.6505 -2.6721 0.5157 H 1 noname 0.0648 43 H7 7.5154 -7.2639 1.8397 H 1 noname 0.0673 44 H8 9.5273 -2.7630 0.7508 H 1 noname 0.1385 45 H9 9.0152 -5.3118 4.2507 H 1 noname 0.0633 46 H10 10.9132 -1.5240 1.9999 H 1 noname 0.1324 47 H11 11.3190 -4.7358 4.3438 H 1 noname 0.0593 48 H12 11.7901 -6.1428 3.3408 H 1 noname 0.0593 49 H13 8.3472 -7.5657 4.2597 H 1 noname 0.0317 50 H14 9.5971 -8.0337 3.0678 H 1 noname 0.0317 51 H15 10.9691 -1.9379 4.7748 H 1 noname 0.0446 52 H16 10.1472 -0.4140 4.3968 H 1 noname 0.0446 53 H17 10.9881 -8.6066 4.7798 H 1 noname 0.0567 54 H18 9.8281 -7.9936 5.9927 H 1 noname 0.0567 55 H19 12.6450 -0.1690 4.7628 H 1 noname 0.0443 56 H20 12.0421 0.4289 3.2139 H 1 noname 0.0443 57 H21 15.0898 -1.2628 2.2200 H 1 noname 0.0427 58 H22 14.6238 0.1680 3.1490 H 1 noname 0.0427 59 H23 12.9429 -2.7217 4.7159 H 1 noname 0.0427 60 H24 14.5638 -2.0398 4.5379 H 1 noname 0.0427 61 H25 13.0478 0.8190 1.3541 H 1 noname 0.0243 62 H26 13.3658 -0.7098 0.5031 H 1 noname 0.0243 63 H27 14.6488 0.5091 0.6581 H 1 noname 0.0243 64 H28 14.8928 -3.4297 2.4940 H 1 noname 0.0243 65 H29 13.2199 -4.0157 2.6280 H 1 noname 0.0243 66 H30 14.4148 -4.4427 3.8720 H 1 noname 0.0243 @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 37 1 8 6 8 2 9 6 38 1 10 7 9 1 11 7 8 1 12 8 39 1 13 9 10 1 14 9 40 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 41 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 42 1 26 17 19 1 27 17 43 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 44 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 45 1 39 25 28 1 40 25 46 1 41 26 29 1 42 26 47 1 43 26 48 1 44 27 30 1 45 27 49 1 46 27 50 1 47 28 31 1 48 28 51 1 49 28 52 1 50 29 30 1 51 30 53 1 52 30 54 1 53 31 32 1 54 31 55 1 55 31 56 1 56 32 33 1 57 32 34 1 58 33 35 1 59 33 57 1 60 33 58 1 61 34 36 1 62 34 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 67 36 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1