REMARK Name = BDB011524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.434 0.600 1.553 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -0.343 -0.359 1.116 0.00 0.00 +0.244 C ATOM 3 O LIG 1 -0.610 -1.556 0.949 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.944 0.150 0.940 0.00 0.00 -0.262 N ATOM 5 C LIG 1 1.385 1.505 1.227 0.00 0.00 +0.079 A ATOM 6 C LIG 1 0.781 2.415 2.131 0.00 0.00 +0.156 A ATOM 7 C LIG 1 1.346 3.710 2.305 0.00 0.00 +0.102 A ATOM 8 C LIG 1 2.480 4.119 1.597 0.00 0.00 +0.019 A ATOM 9 C LIG 1 3.074 3.245 0.710 0.00 0.00 +0.003 A ATOM 10 O LIG 1 -0.327 2.240 2.910 0.00 0.00 -0.487 OA ATOM 11 C LIG 1 2.537 1.968 0.538 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -1.019 1.009 2.947 0.00 0.00 +0.261 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -3.486 -0.069 0.378 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.716 -0.109 1.528 0.00 0.00 -0.300 N ATOM 15 H LIG 1 -2.733 -0.993 2.024 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -3.246 0.689 -0.561 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.648 -1.089 0.353 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.179 -2.306 -0.444 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -6.989 -1.284 -0.354 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -5.837 -0.415 -0.196 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -5.584 0.010 -1.092 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 7 22 ATOM 22 C LIG 1 0.771 4.667 3.285 0.00 0.00 +0.340 C ATOM 23 O LIG 1 0.371 4.432 4.408 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O LIG 1 0.737 5.915 2.779 0.00 0.00 -0.477 OA ATOM 25 H LIG 1 0.315 6.441 3.491 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 7 22 BRANCH 4 26 ATOM 26 C LIG 1 1.925 -0.826 0.425 0.00 0.00 +0.149 C BRANCH 26 27 ATOM 27 C LIG 1 2.042 -0.942 -1.096 0.00 0.00 -0.022 A ATOM 28 C LIG 1 3.099 -1.707 -1.682 0.00 0.00 -0.012 A ATOM 29 C LIG 1 3.206 -1.794 -3.100 0.00 0.00 -0.004 A ATOM 30 C LIG 1 4.273 -2.548 -3.652 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.207 -3.206 -2.854 0.00 0.00 +0.001 A ATOM 32 C LIG 1 5.099 -3.132 -1.477 0.00 0.00 +0.001 A ATOM 33 C LIG 1 2.240 -1.129 -3.894 0.00 0.00 +0.026 A ATOM 34 BR LIG 1 2.266 -1.164 -5.802 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 1.200 -0.406 -3.314 0.00 0.00 +0.016 A ATOM 36 C LIG 1 4.062 -2.397 -0.903 0.00 0.00 +0.009 A ATOM 37 C LIG 1 1.101 -0.317 -1.932 0.00 0.00 +0.007 A ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 7