@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444383 38 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.5323 -3.4683 3.9024 Cl 1 noname -0.0718 2 C1 19.4282 -4.2402 5.4085 C.2 1 noname 0.0240 3 C2 18.5812 -5.3522 5.6185 C.2 1 noname 0.0238 4 C3 20.2182 -3.7612 6.4685 C.2 1 noname -0.0075 5 N1 17.8021 -5.8691 4.6365 N.3 1 noname -0.1269 6 C4 18.5541 -5.9772 6.8806 C.2 1 noname 0.0148 7 C5 20.1751 -4.3851 7.7256 C.2 1 noname -0.0103 8 C6 16.5901 -5.3701 4.2696 C.2 1 noname 0.1234 9 C7 19.3451 -5.5051 7.9516 C.2 1 noname -0.0029 10 O1 16.1470 -4.3571 4.8636 O.2 1 noname -0.2701 11 C8 15.8180 -5.9661 3.2366 C.2 1 noname 0.1147 12 C9 19.3011 -6.1451 9.2147 C.2 1 noname 0.0086 13 C10 16.2459 -7.1231 2.5167 C.2 1 noname 0.1282 14 C11 14.5709 -5.4190 2.8786 C.2 1 noname 0.0444 15 O2 18.6440 -7.1950 9.3907 O.2 1 noname -0.2976 16 N2 19.9520 -5.6690 10.2887 N.3 1 noname -0.0882 17 O3 17.3339 -7.6950 2.7477 O.2 1 noname -0.2690 18 N3 15.4709 -7.6600 1.5347 N.3 1 noname -0.1036 19 C12 13.7839 -5.9950 1.8557 C.2 1 noname 0.0279 20 C13 14.2658 -7.1380 1.1867 C.2 1 noname 0.0704 21 C14 12.5338 -5.4970 1.4547 C.2 1 noname 0.0389 22 N4 13.5338 -7.7140 0.2058 N.2 1 noname -0.1689 23 N5 11.8478 -6.1159 0.4647 N.2 1 noname -0.1957 24 C15 12.3297 -7.2179 -0.1651 C.2 1 noname 0.1242 25 O4 11.6406 -7.8438 -1.1561 O.3 1 noname -0.2091 26 C16 10.3746 -7.3298 -1.5741 C.3 1 noname 0.0456 27 H1 20.8332 -2.9561 6.3345 H 1 noname 0.0639 28 H2 18.1281 -6.6601 4.1816 H 1 noname 0.1375 29 H3 17.9451 -6.7861 7.0166 H 1 noname 0.0648 30 H4 20.7631 -4.0151 8.4746 H 1 noname 0.0631 31 H5 14.2199 -4.5890 3.3627 H 1 noname 0.0640 32 H6 19.8920 -6.1429 11.1318 H 1 noname 0.1274 33 H7 20.4770 -4.8569 10.2248 H 1 noname 0.1274 34 H8 15.7908 -8.4460 1.0667 H 1 noname 0.1390 35 H9 12.1357 -4.6699 1.9038 H 1 noname 0.0848 36 H10 10.4885 -6.3147 -1.9580 H 1 noname 0.0536 37 H11 9.6725 -7.3277 -0.7380 H 1 noname 0.0536 38 H12 9.9785 -7.9658 -2.3660 H 1 noname 0.0536 @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 27 1 8 5 8 1 9 5 28 1 10 6 9 2 11 6 29 1 12 7 9 1 13 7 30 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 31 1 25 16 32 1 26 16 33 1 27 18 20 1 28 18 34 1 29 19 21 1 30 19 20 2 31 20 22 1 32 21 23 2 33 21 35 1 34 22 24 2 35 23 24 1 36 24 25 1 37 25 26 1 38 26 36 1 39 26 37 1 40 26 38 1 @SUBSTRUCTURE 1 noname 1