@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443995 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.6192 -7.3599 -3.4536 Cl 1 noname -0.0642 2 C1 0.3297 -6.6468 -2.2425 C.2 1 noname 0.0349 3 C2 0.1286 -5.3117 -1.8284 C.2 1 noname 0.0270 4 C3 1.3447 -7.4158 -1.6394 C.2 1 noname -0.0097 5 F1 -0.7954 -4.5556 -2.3574 F 1 noname -0.1617 6 C4 0.9346 -4.7666 -0.8133 C.2 1 noname -0.0008 7 C5 2.1667 -6.8687 -0.6363 C.2 1 noname -0.0240 8 C6 1.9427 -5.5406 -0.2152 C.2 1 noname -0.0392 9 N1 3.1117 -7.6767 -0.0892 N.3 1 noname 0.0049 10 C7 4.3938 -7.3416 0.2317 C.2 1 noname 0.0442 11 N2 4.8587 -6.0825 0.0248 N.2 1 noname -0.2405 12 C8 5.2698 -8.3147 0.7628 C.2 1 noname -0.0127 13 C9 6.1278 -5.7125 0.3098 C.2 1 noname 0.0481 14 C10 6.5968 -7.9046 1.0469 C.2 1 noname 0.0543 15 C11 4.8957 -9.6527 1.0109 C.2 1 noname 0.0174 16 N3 6.9828 -6.6275 0.8169 N.2 1 noname -0.2501 17 C12 7.5268 -8.8236 1.5619 C.2 1 noname 0.0349 18 C13 5.8288 -10.5697 1.5300 C.2 1 noname 0.0245 19 C14 7.1467 -10.1557 1.8060 C.2 1 noname 0.0519 20 N4 5.4597 -11.8528 1.7490 N.3 1 noname -0.1259 21 O1 8.0507 -11.0607 2.2681 O.3 1 noname -0.2606 22 C15 5.0066 -12.3127 2.9361 C.2 1 noname 0.0397 23 C16 8.3757 -11.0866 3.6612 C.3 1 noname 0.0898 24 O2 4.7405 -13.5317 3.0252 O.2 1 noname -0.2744 25 N5 4.8416 -11.5006 4.0042 N.3 1 noname -0.0582 26 C17 9.2957 -9.9445 4.0973 C.3 1 noname 0.0736 27 C18 9.2197 -12.3187 3.9852 C.3 1 noname -0.0003 28 C19 4.4105 -11.9667 5.2703 C.3 1 noname 0.0088 29 O3 9.9757 -10.4575 5.2354 O.3 1 noname -0.3785 30 C20 10.1017 -11.8746 5.1573 C.3 1 noname 0.0494 31 C21 4.2314 -10.7935 6.2474 C.3 1 noname 0.0114 32 C22 5.5334 -10.0145 6.5085 C.3 1 noname 0.1578 33 O4 6.5245 -10.9175 6.9946 O.3 1 noname -0.3557 34 O5 6.0304 -9.3714 5.3324 O.3 1 noname -0.3557 35 C23 7.7165 -10.3404 7.5186 C.3 1 noname 0.0387 36 C24 5.2963 -8.2733 4.7985 C.3 1 noname 0.0387 37 H1 1.4957 -8.3828 -1.9334 H 1 noname 0.0656 38 H2 0.7886 -3.8045 -0.5033 H 1 noname 0.0654 39 H3 2.5086 -5.1345 0.5297 H 1 noname 0.0640 40 H4 2.8647 -8.6067 0.0287 H 1 noname 0.1357 41 H5 6.4367 -4.7544 0.1409 H 1 noname 0.1062 42 H6 3.9446 -9.9687 0.8159 H 1 noname 0.0648 43 H7 8.4849 -8.5266 1.7520 H 1 noname 0.0673 44 H8 5.5507 -12.4878 1.0230 H 1 noname 0.1385 45 H9 7.4806 -11.1016 4.2843 H 1 noname 0.0633 46 H10 5.0465 -10.5575 3.9043 H 1 noname 0.1323 47 H11 8.7247 -9.0504 4.3503 H 1 noname 0.0593 48 H12 10.0167 -9.7235 3.3083 H 1 noname 0.0593 49 H13 9.8467 -12.5767 3.1302 H 1 noname 0.0317 50 H14 8.5886 -13.1647 4.2583 H 1 noname 0.0317 51 H15 5.1425 -12.6687 5.6734 H 1 noname 0.0435 52 H16 3.4504 -12.4767 5.1644 H 1 noname 0.0435 53 H17 11.1408 -12.1536 4.9754 H 1 noname 0.0567 54 H18 9.7517 -12.3256 6.0864 H 1 noname 0.0567 55 H19 3.8784 -11.1945 7.1985 H 1 noname 0.0331 56 H20 3.4723 -10.1155 5.8615 H 1 noname 0.0331 57 H21 5.3364 -9.2614 7.2746 H 1 noname 0.0921 58 H22 7.4834 -9.7593 8.4117 H 1 noname 0.0530 59 H23 8.1745 -9.6873 6.7757 H 1 noname 0.0530 60 H24 8.4155 -11.1344 7.7797 H 1 noname 0.0530 61 H25 5.1613 -7.5102 5.5656 H 1 noname 0.0530 62 H26 4.3232 -8.6073 4.4405 H 1 noname 0.0530 63 H27 5.8533 -7.8462 3.9655 H 1 noname 0.0530 @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 32 57 1 59 33 35 1 60 34 36 1 61 35 58 1 62 35 59 1 63 35 60 1 64 36 61 1 65 36 62 1 66 36 63 1 @SUBSTRUCTURE 1 noname 1