REMARK Name = BDB019344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.963 -0.841 0.203 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.016 -1.679 -0.339 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.387 -2.929 0.333 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.874 -3.823 -0.807 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.460 -2.821 -1.797 0.00 0.00 +0.134 C ATOM 6 C LIG 1 0.469 -1.656 -1.709 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.344 -1.022 1.365 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.491 -2.699 1.394 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.236 -1.657 2.264 0.00 0.00 -0.310 N ATOM 10 H LIG 1 0.327 -1.204 2.214 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 2.465 -3.445 1.519 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.199 -1.198 3.232 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.175 -0.244 2.593 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.377 -0.726 2.057 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.275 0.141 1.428 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.983 1.506 1.318 0.00 0.00 -0.010 A ATOM 17 C LIG 1 3.777 1.990 1.846 0.00 0.00 +0.009 A ATOM 18 C LIG 1 2.881 1.121 2.477 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 5.917 2.405 0.644 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.330 2.444 -0.682 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.863 1.577 -1.793 0.00 0.00 +0.067 C ATOM 22 N LIG 1 7.259 3.431 -0.978 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 7.511 4.138 0.101 0.00 0.00 +0.156 A ATOM 24 S LIG 1 6.710 3.643 1.532 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 1.531 -3.395 -3.088 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.806 -2.700 -3.711 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -1.455 0.377 -0.627 0.00 0.00 +0.165 C BRANCH 27 31 ATOM 28 C LIG 1 -6.249 -0.888 -1.115 0.00 0.00 +0.133 A ATOM 29 C LIG 1 -5.076 -0.276 -0.700 0.00 0.00 +0.083 A ATOM 30 C LIG 1 -3.736 -0.282 -1.309 0.00 0.00 +0.251 C ATOM 31 N LIG 1 -2.910 0.505 -0.505 0.00 0.00 -0.281 N ATOM 32 C LIG 1 -3.605 0.973 0.686 0.00 0.00 +0.145 C ATOM 33 O LIG 1 -3.393 -0.872 -2.315 0.00 0.00 -0.270 OA ATOM 34 C LIG 1 -4.996 0.476 0.476 0.00 0.00 -0.014 A ATOM 35 C LIG 1 -6.108 0.653 1.280 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -7.303 0.054 0.880 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -7.375 -0.710 -0.304 0.00 0.00 +0.046 A BRANCH 28 39 ATOM 38 C LIG 1 -7.396 -2.268 -2.679 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -6.208 -1.610 -2.267 0.00 0.00 -0.494 OA ENDBRANCH 28 39 ENDBRANCH 27 31 BRANCH 27 40 ATOM 40 C LIG 1 -0.610 1.640 -0.334 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -1.008 2.796 -1.255 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -0.582 2.103 1.123 0.00 0.00 +0.009 C ENDBRANCH 27 40 ENDBRANCH 1 27 TORSDOF 9