REMARK Name = BDB012511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.147 0.620 0.526 0.00 0.00 +0.055 A ATOM 2 N LIG 1 -2.248 -0.114 -0.248 0.00 0.00 -0.344 N ATOM 3 C LIG 1 -2.571 -1.097 -1.258 0.00 0.00 +0.149 C ATOM 4 C LIG 1 -0.992 0.243 0.130 0.00 0.00 +0.057 A ATOM 5 C LIG 1 0.393 -0.085 -0.273 0.00 0.00 +0.159 C ATOM 6 N LIG 1 1.155 0.818 0.664 0.00 0.00 -0.253 N ATOM 7 C LIG 1 0.272 1.547 1.520 0.00 0.00 +0.254 C ATOM 8 O LIG 1 0.513 2.361 2.395 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.055 1.156 1.134 0.00 0.00 +0.061 A ATOM 10 C LIG 1 -2.400 1.398 1.416 0.00 0.00 +0.041 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.546 0.952 0.624 0.00 0.00 +0.055 A ATOM 12 C LIG 1 3.304 0.396 -0.346 0.00 0.00 +0.118 A ATOM 13 N LIG 1 4.686 0.556 -0.336 0.00 0.00 -0.285 N ATOM 14 C LIG 1 5.370 1.276 0.624 0.00 0.00 +0.164 A ATOM 15 N LIG 1 6.658 1.251 0.357 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 6.839 0.508 -0.785 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 4.615 1.879 1.676 0.00 0.00 -0.004 A ATOM 18 C LIG 1 5.267 2.671 2.781 0.00 0.00 +0.047 C ATOM 19 C LIG 1 5.659 0.090 -1.195 0.00 0.00 +0.135 A ATOM 20 C LIG 1 5.390 -0.750 -2.382 0.00 0.00 +0.088 C ATOM 21 C LIG 1 3.269 1.710 1.658 0.00 0.00 +0.032 A ENDBRANCH 6 11 BRANCH 5 22 ATOM 22 C LIG 1 0.725 -1.559 -0.110 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.933 -2.357 -1.249 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.236 -3.715 -1.123 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.328 -4.290 0.143 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 1.699 -5.963 0.295 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 1.118 -3.519 1.283 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.816 -2.161 1.158 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 30 ATOM 29 C LIG 1 -5.300 0.903 -0.766 0.00 0.00 +0.224 A ATOM 30 C LIG 1 -4.608 0.557 0.402 0.00 0.00 +0.060 A ATOM 31 C LIG 1 -5.372 0.162 1.505 0.00 0.00 +0.017 A ATOM 32 C LIG 1 -6.759 0.105 1.406 0.00 0.00 +0.021 A ATOM 33 C LIG 1 -7.345 0.451 0.200 0.00 0.00 +0.114 A ATOM 34 N LIG 1 -6.649 0.844 -0.888 0.00 0.00 -0.221 NA BRANCH 29 36 ATOM 35 C LIG 1 -5.352 1.784 -2.939 0.00 0.00 +0.279 C ATOM 36 O LIG 1 -4.555 1.307 -1.861 0.00 0.00 -0.479 OA ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 4