@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4186 66 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.8339 0.9856 0.8063 Cl 1 noname -0.0766 2 C1 5.5138 1.3036 2.4454 C.2 1 noname 0.0158 3 C2 4.2368 1.1157 3.0425 C.2 1 noname 0.0269 4 C3 6.5908 1.7747 3.2195 C.2 1 noname -0.0208 5 C4 3.1477 0.6247 2.2745 C.2 1 noname 0.0579 6 C5 4.0707 1.4107 4.4246 C.2 1 noname 0.0158 7 C6 6.4147 2.0648 4.5796 C.2 1 noname -0.0362 8 C7 2.9057 -0.7682 2.1325 C.2 1 noname 0.1043 9 C8 2.2876 1.5218 1.6275 C.2 1 noname 0.0092 10 Cl2 2.5946 1.2248 5.2476 Cl 1 noname -0.0766 11 C9 5.1616 1.8818 5.1796 C.2 1 noname -0.0208 12 O1 3.6696 -1.5752 2.7116 O.2 1 noname -0.2741 13 N1 1.8516 -1.2331 1.3676 N.3 1 noname -0.1268 14 C10 1.2146 1.0508 0.8466 C.2 1 noname -0.0128 15 C11 1.0045 -0.3451 0.7136 C.2 1 noname 0.0067 16 C12 1.6425 -2.6531 1.2526 C.3 1 noname -0.0003 17 C13 0.3485 1.9489 0.1956 C.2 1 noname 0.0119 18 C14 -0.0734 -0.7820 -0.0903 C.2 1 noname 0.0000 19 N2 -0.6684 1.4710 -0.5593 N.2 1 noname -0.2571 20 C15 -0.9085 0.1470 -0.7353 C.2 1 noname 0.0334 21 N3 -1.9276 -0.3349 -1.4912 N.3 1 noname -0.0010 22 C16 -2.8697 0.3680 -2.1762 C.2 1 noname -0.0412 23 C17 -4.1197 -0.2558 -2.3462 C.2 1 noname -0.0466 24 C18 -2.6607 1.6391 -2.7591 C.2 1 noname -0.0466 25 C19 -5.1498 0.3821 -3.0561 C.2 1 noname -0.0307 26 C20 -3.6958 2.2822 -3.4611 C.2 1 noname -0.0307 27 C21 -4.9499 1.6562 -3.6131 C.2 1 noname -0.0230 28 O2 -5.9970 2.2063 -4.2911 O.3 1 noname -0.2779 29 C22 -6.1310 3.6184 -4.4751 C.3 1 noname 0.0661 30 C23 -7.4501 3.8805 -5.2150 C.3 1 noname 0.0224 31 N4 -7.7092 5.3236 -5.4130 N.3 1 noname -0.2984 32 C24 -8.8242 5.4836 -6.3699 C.3 1 noname 0.0112 33 C25 -8.0652 5.9806 -4.1359 C.3 1 noname 0.0112 34 C26 -9.1263 6.9717 -6.5988 C.3 1 noname 0.0108 35 C27 -8.3773 7.4667 -4.3648 C.3 1 noname 0.0108 36 N5 -9.4904 7.6118 -5.3208 N.3 1 noname -0.3037 37 C28 -9.7764 9.0399 -5.5417 C.3 1 noname -0.0132 38 H1 7.5128 1.9107 2.8015 H 1 noname 0.0638 39 H2 7.1997 2.4088 5.1326 H 1 noname 0.0623 40 H3 2.4416 2.5288 1.7186 H 1 noname 0.0638 41 H4 5.0546 2.0948 6.1727 H 1 noname 0.0638 42 H5 1.7365 -2.9531 0.2076 H 1 noname 0.0403 43 H6 0.6445 -2.9081 1.6117 H 1 noname 0.0403 44 H7 2.3595 -3.2381 1.8317 H 1 noname 0.0403 45 H8 0.4755 2.9580 0.2836 H 1 noname 0.0846 46 H9 -0.2555 -1.7780 -0.2112 H 1 noname 0.0673 47 H10 -2.0256 -1.2999 -1.5062 H 1 noname 0.1357 48 H11 -4.2868 -1.1828 -1.9501 H 1 noname 0.0640 49 H12 -1.7537 2.0992 -2.6861 H 1 noname 0.0640 50 H13 -6.0529 -0.0807 -3.1631 H 1 noname 0.0650 51 H14 -3.5278 3.2023 -3.8681 H 1 noname 0.0650 52 H15 -6.1421 4.1065 -3.5010 H 1 noname 0.0585 53 H16 -5.3061 4.0075 -5.0730 H 1 noname 0.0585 54 H17 -7.3782 3.3925 -6.1880 H 1 noname 0.0454 55 H18 -8.2722 3.4225 -4.6619 H 1 noname 0.0454 56 H19 -8.5523 5.0367 -7.3269 H 1 noname 0.0443 57 H20 -9.7233 4.9917 -5.9898 H 1 noname 0.0443 58 H21 -8.9373 5.4967 -3.6908 H 1 noname 0.0443 59 H22 -7.2303 5.9207 -3.4388 H 1 noname 0.0443 60 H23 -8.2464 7.4548 -7.0278 H 1 noname 0.0443 61 H24 -9.9574 7.0557 -7.2998 H 1 noname 0.0443 62 H25 -7.4833 7.9668 -4.7438 H 1 noname 0.0443 63 H26 -8.6564 7.9127 -3.4088 H 1 noname 0.0443 64 H27 -10.0575 9.5089 -4.5986 H 1 noname 0.0394 65 H28 -8.8985 9.5479 -5.9457 H 1 noname 0.0394 66 H29 -10.6045 9.1459 -6.2436 H 1 noname 0.0394 @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 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 39 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 40 1 18 11 41 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 42 1 25 16 43 1 26 16 44 1 27 17 19 2 28 17 45 1 29 18 20 2 30 18 46 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 47 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 48 1 39 24 26 2 40 24 49 1 41 25 27 2 42 25 50 1 43 26 27 1 44 26 51 1 45 27 28 1 46 28 29 1 47 29 30 1 48 29 52 1 49 29 53 1 50 30 31 1 51 30 54 1 52 30 55 1 53 31 32 1 54 31 33 1 55 32 34 1 56 32 56 1 57 32 57 1 58 33 35 1 59 33 58 1 60 33 59 1 61 34 36 1 62 34 60 1 63 34 61 1 64 35 36 1 65 35 62 1 66 35 63 1 67 36 37 1 68 37 64 1 69 37 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1