REMARK Name = BDB013335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.074 -0.217 -0.729 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.038 -0.664 0.305 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.517 -0.447 -0.127 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.759 0.826 -0.961 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.558 1.772 -1.129 0.00 0.00 +0.053 C ATOM 6 C LIG 1 -1.264 2.613 0.126 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.297 0.956 -1.451 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.533 1.386 -2.253 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.861 -2.126 0.740 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.637 -2.432 2.094 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.490 -3.757 2.509 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.568 -4.789 1.577 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.389 -6.420 2.091 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.795 -4.508 0.232 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.945 -3.183 -0.184 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.487 -0.550 1.050 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.515 0.407 2.076 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.395 0.267 3.151 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.401 1.447 4.404 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.259 -0.822 3.223 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.244 -1.779 2.211 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.365 -1.644 1.134 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.310 -0.794 -0.766 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.695 -2.486 -2.101 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.595 -1.435 -2.144 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.389 0.253 -0.354 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.513 -0.385 0.390 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 3.250 -0.565 1.832 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 5.077 0.177 0.004 0.00 0.00 +0.034 S ATOM 30 O LIG 1 5.209 0.175 -1.437 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 6.018 -0.537 0.841 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 5.154 1.908 0.572 0.00 0.00 +0.148 C ATOM 33 C LIG 1 6.188 2.740 -0.140 0.00 0.00 +0.029 C ATOM 34 C LIG 1 4.725 2.943 -0.433 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.801 2.725 -2.338 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 -3.017 3.626 -2.262 0.00 0.00 +0.211 C ATOM 37 O LIG 1 -3.764 3.731 -1.299 0.00 0.00 -0.276 OA ATOM 38 N LIG 1 -3.234 4.357 -3.394 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -3.994 5.025 -3.378 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -2.554 4.420 -4.139 0.00 0.00 +0.145 HD ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10