@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443632 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 23.0714 -10.8597 0.6260 Cl 1 noname -0.0830 2 C1 23.4634 -9.2238 0.8011 C.2 1 noname 0.0070 3 C2 24.7422 -8.8477 1.2541 C.2 1 noname 0.0583 4 C3 22.5134 -8.2328 0.4961 C.2 1 noname 0.0160 5 C4 25.0742 -7.4878 1.4041 C.2 1 noname 0.0759 6 C5 22.8403 -6.8738 0.6431 C.2 1 noname 0.0243 7 S1 26.6560 -7.0367 1.9611 S 1 noname -0.0820 8 C6 24.1182 -6.5008 1.0962 C.2 1 noname 0.0905 9 O1 27.2720 -6.0568 0.8712 O.2 1 noname -0.1923 10 O2 27.4189 -8.3306 2.4871 O.2 1 noname -0.1923 11 N1 26.4030 -6.0707 3.3171 N.3 1 noname 0.0817 12 F1 24.4061 -5.2378 1.2352 F 1 noname -0.1516 13 C7 27.4039 -5.5277 4.0431 C.2 1 noname -0.0102 14 C8 28.7598 -5.7257 3.7272 C.2 1 noname -0.0361 15 C9 27.0719 -4.7327 5.1521 C.2 1 noname -0.0361 16 C10 29.7667 -5.1356 4.5112 C.2 1 noname -0.0271 17 C11 28.0808 -4.1427 5.9321 C.2 1 noname -0.0271 18 C12 29.4527 -4.3276 5.6322 C.2 1 noname -0.0416 19 C13 30.4506 -3.7076 6.4452 C.2 1 noname 0.0472 20 N2 30.0586 -2.9336 7.5041 N.2 1 noname -0.2232 21 C14 31.8514 -3.8366 6.2243 C.2 1 noname 0.0074 22 C15 30.9525 -2.3146 8.3091 C.2 1 noname 0.1126 23 N3 32.7453 -3.2106 7.0392 N.2 1 noname -0.2161 24 N4 30.8124 -1.5226 9.3801 N.3 1 noname -0.0004 25 C16 32.3044 -2.4565 8.0712 C.2 1 noname 0.0564 26 N5 31.9803 -1.1596 9.8262 N.2 1 noname -0.3243 27 C17 32.9393 -1.7106 9.0522 C.2 1 noname 0.0604 28 C18 34.3821 -1.5445 9.2212 C.3 1 noname 0.0539 29 H1 25.4392 -9.5606 1.4761 H 1 noname 0.0656 30 H2 21.5814 -8.4907 0.1662 H 1 noname 0.0639 31 H3 22.1463 -6.1588 0.4202 H 1 noname 0.0654 32 H4 25.4880 -5.8867 3.5792 H 1 noname 0.1506 33 H5 29.0257 -6.2976 2.9253 H 1 noname 0.0639 34 H6 26.0939 -4.5767 5.3961 H 1 noname 0.0639 35 H7 30.7346 -5.3076 4.2433 H 1 noname 0.0630 36 H8 27.7987 -3.5707 6.7291 H 1 noname 0.0630 37 H9 32.2163 -4.3965 5.4554 H 1 noname 0.0862 38 H10 29.9624 -1.2585 9.7652 H 1 noname 0.1772 39 H11 34.5801 -0.8955 10.0753 H 1 noname 0.0297 40 H12 34.8450 -2.5164 9.3943 H 1 noname 0.0297 41 H13 34.8070 -1.0955 8.3233 H 1 noname 0.0297 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 31 1 12 7 9 2 13 7 10 2 14 7 11 1 15 8 12 1 16 11 13 1 17 11 32 1 18 13 14 2 19 13 15 1 20 14 16 1 21 14 33 1 22 15 17 2 23 15 34 1 24 16 18 2 25 16 35 1 26 17 18 1 27 17 36 1 28 18 19 1 29 19 20 2 30 19 21 1 31 20 22 1 32 21 23 2 33 21 37 1 34 22 24 1 35 22 25 2 36 23 25 1 37 24 26 1 38 24 38 1 39 25 27 1 40 26 27 2 41 27 28 1 42 28 39 1 43 28 40 1 44 28 41 1 @SUBSTRUCTURE 1 noname 1