REMARK Name = BDB050215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.395 -0.669 1.512 0.00 0.00 -0.271 N ATOM 2 C LIG 1 0.253 -1.149 2.824 0.00 0.00 +0.220 C ATOM 3 O LIG 1 1.179 -1.456 3.577 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -1.164 -1.348 3.338 0.00 0.00 +0.101 C ATOM 5 C LIG 1 -2.144 -0.330 2.773 0.00 0.00 +0.013 C ATOM 6 C LIG 1 -3.510 -0.392 3.458 0.00 0.00 +0.075 C ATOM 7 S LIG 1 -4.832 -1.240 2.569 0.00 0.00 -0.139 S ATOM 8 C LIG 1 -4.671 -0.489 0.865 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -5.931 0.301 0.513 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -6.643 -0.397 -0.473 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -7.831 0.046 -1.023 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -8.340 1.255 -0.562 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -7.655 1.979 0.425 0.00 0.00 +0.016 A ATOM 14 N LIG 1 -5.998 -1.571 -0.813 0.00 0.00 -0.284 N ATOM 15 H LIG 1 -6.315 -2.248 -1.491 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -6.449 1.506 0.968 0.00 0.00 +0.025 A ATOM 17 BR LIG 1 -5.624 2.572 2.290 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 -3.316 0.254 0.591 0.00 0.00 +0.053 C ATOM 19 C LIG 1 -4.827 -1.732 -0.093 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -4.075 -2.690 -0.208 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 -2.118 -0.494 1.245 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -0.725 -0.013 0.809 0.00 0.00 +0.118 C ENDROOT BRANCH 18 23 ATOM 23 C LIG 1 -3.128 0.628 -0.884 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -2.688 -0.294 -1.847 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.547 0.079 -3.187 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -2.849 1.379 -3.579 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -2.663 1.883 -5.390 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -3.287 2.311 -2.643 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.425 1.936 -1.304 0.00 0.00 +0.005 A ENDBRANCH 18 23 BRANCH 1 33 ATOM 30 C LIG 1 4.259 -0.508 -0.419 0.00 0.00 +0.030 A ATOM 31 C LIG 1 3.218 0.355 -0.779 0.00 0.00 +0.025 A ATOM 32 C LIG 1 1.963 0.309 -0.152 0.00 0.00 +0.025 A ATOM 33 C LIG 1 1.695 -0.603 0.879 0.00 0.00 +0.036 A ATOM 34 C LIG 1 2.733 -1.471 1.234 0.00 0.00 +0.025 A ATOM 35 C LIG 1 3.987 -1.423 0.601 0.00 0.00 +0.025 A BRANCH 30 40 ATOM 36 C LIG 1 9.667 -0.507 -1.156 0.00 0.00 +0.105 C ATOM 37 N LIG 1 8.430 -0.161 -0.462 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 7.614 -1.359 -0.157 0.00 0.00 +0.103 C ATOM 39 C LIG 1 6.405 -1.575 -1.094 0.00 0.00 +0.120 C ATOM 40 N LIG 1 5.490 -0.414 -1.079 0.00 0.00 -0.327 N ATOM 41 C LIG 1 6.161 0.893 -0.855 0.00 0.00 +0.120 C ATOM 42 C LIG 1 7.656 0.831 -1.244 0.00 0.00 +0.103 C ENDBRANCH 30 40 ENDBRANCH 1 33 TORSDOF 3