@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446435 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 18.7120 -15.7833 2.8089 Cl 1 noname -0.0784 2 C1 19.6919 -14.5983 2.0930 C.2 1 noname 0.0019 3 C2 19.2159 -13.3543 1.5990 C.2 1 noname 0.0182 4 C3 21.0808 -14.8473 2.1470 C.2 1 noname 0.0144 5 N1 17.9269 -12.9363 1.4101 N.3 1 noname 0.0120 6 C4 20.1668 -12.3704 1.2761 C.2 1 noname -0.0329 7 C5 22.0467 -13.8923 1.7551 C.2 1 noname -0.0252 8 C6 16.7959 -13.6352 1.1322 C.2 1 noname 0.0373 9 C7 21.5416 -12.6363 1.3371 C.2 1 noname -0.0143 10 C8 23.4706 -14.1062 1.7532 C.2 1 noname 0.0095 11 N2 16.7919 -14.9461 0.7622 N.2 1 noname -0.2586 12 C9 15.5760 -12.9282 1.1342 C.2 1 noname 0.0096 13 O1 24.1675 -13.1582 1.3162 O.2 1 noname -0.2957 14 N3 24.2095 -15.2091 2.1562 N.3 1 noname -0.0726 15 C10 15.6739 -15.6380 0.4243 C.2 1 noname 0.0132 16 C11 14.3860 -13.6051 0.7913 C.2 1 noname 0.0460 17 C12 23.6705 -16.3920 2.7472 C.3 1 noname -0.0057 18 C13 25.6344 -15.1761 1.9792 C.3 1 noname -0.0057 19 C14 14.4549 -14.9490 0.4453 C.2 1 noname -0.0201 20 N4 13.0880 -13.1951 0.7324 N.3 1 noname -0.1391 21 C15 13.1739 -15.3689 0.1594 C.2 1 noname 0.0151 22 C16 12.3350 -14.2640 0.3204 C.2 1 noname 0.0109 23 C17 12.6400 -11.9392 1.0814 C.2 1 noname 0.1323 24 C18 10.9490 -14.3429 0.0355 C.2 1 noname 0.1031 25 O2 13.4389 -11.0402 1.4274 O.2 1 noname -0.2244 26 O3 11.3110 -11.6461 1.1185 O.3 1 noname -0.1779 27 O4 10.1460 -13.3189 -0.3234 O.3 1 noname -0.3217 28 C19 10.1541 -15.4879 0.0235 C.2 1 noname 0.0675 29 C20 10.7540 -10.4242 1.6195 C.3 1 noname 0.0713 30 C21 8.9131 -13.8329 -0.5213 C.2 1 noname 0.0927 31 N5 8.9011 -15.1588 -0.3153 N.2 1 noname -0.1902 32 C22 11.2169 -9.2002 0.8056 C.3 1 noname -0.0356 33 C23 9.2320 -10.5641 1.4535 C.3 1 noname -0.0356 34 C24 11.0669 -10.2381 3.1165 C.3 1 noname -0.0356 35 H1 21.3737 -15.7502 2.4981 H 1 noname 0.0646 36 H2 17.8118 -11.9743 1.3912 H 1 noname 0.1357 37 H3 19.8598 -11.4514 0.9542 H 1 noname 0.0640 38 H4 22.1815 -11.8903 1.0602 H 1 noname 0.0631 39 H5 15.5679 -11.9423 1.3872 H 1 noname 0.0676 40 H6 15.7229 -16.6239 0.1633 H 1 noname 0.0847 41 H7 24.4524 -17.0939 3.0382 H 1 noname 0.0399 42 H8 23.1134 -16.1380 3.6502 H 1 noname 0.0399 43 H9 23.0264 -16.9039 2.0313 H 1 noname 0.0399 44 H10 26.1173 -16.0940 2.3172 H 1 noname 0.0399 45 H11 25.8663 -15.0470 0.9203 H 1 noname 0.0399 46 H12 26.0603 -14.3410 2.5392 H 1 noname 0.0399 47 H13 12.9039 -16.3068 -0.1394 H 1 noname 0.0651 48 H14 10.4690 -16.4337 0.2446 H 1 noname 0.0869 49 H15 8.0990 -13.2828 -0.7942 H 1 noname 0.1124 50 H16 10.6399 -8.3222 1.0976 H 1 noname 0.0259 51 H17 12.2718 -8.9982 0.9866 H 1 noname 0.0259 52 H18 11.0669 -9.3911 -0.2572 H 1 noname 0.0259 53 H19 8.7270 -9.6791 1.8426 H 1 noname 0.0259 54 H20 8.9870 -10.6800 0.3976 H 1 noname 0.0259 55 H21 8.8820 -11.4440 1.9945 H 1 noname 0.0259 56 H22 10.5429 -9.3622 3.4995 H 1 noname 0.0259 57 H23 10.7409 -11.1200 3.6694 H 1 noname 0.0259 58 H24 12.1368 -10.1031 3.2675 H 1 noname 0.0259 @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 35 1 8 5 8 1 9 5 36 1 10 6 9 2 11 6 37 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 38 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 2 21 12 39 1 22 14 17 1 23 14 18 1 24 15 19 2 25 15 40 1 26 16 20 1 27 16 19 1 28 17 41 1 29 17 42 1 30 17 43 1 31 18 44 1 32 18 45 1 33 18 46 1 34 19 21 1 35 20 22 1 36 20 23 1 37 21 22 2 38 21 47 1 39 22 24 1 40 23 25 2 41 23 26 1 42 24 27 1 43 24 28 2 44 26 29 1 45 27 30 1 46 28 31 1 47 28 48 1 48 29 32 1 49 29 33 1 50 29 34 1 51 30 31 2 52 30 49 1 53 32 50 1 54 32 51 1 55 32 52 1 56 33 53 1 57 33 54 1 58 33 55 1 59 34 56 1 60 34 57 1 61 34 58 1 @SUBSTRUCTURE 1 noname 1