REMARK Name = BDB004538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.347 0.079 0.522 0.00 0.00 -0.320 N ATOM 2 H LIG 1 -0.394 1.103 0.530 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.258 -0.290 -0.702 0.00 0.00 +0.130 A ATOM 4 C LIG 1 1.544 0.206 -1.009 0.00 0.00 +0.041 A ATOM 5 C LIG 1 2.090 -0.177 -2.249 0.00 0.00 +0.088 A ATOM 6 C LIG 1 3.368 0.323 -2.581 0.00 0.00 +0.063 A ATOM 7 C LIG 1 4.076 1.166 -1.702 0.00 0.00 +0.015 A ATOM 8 C LIG 1 3.536 1.522 -0.477 0.00 0.00 +0.002 A ATOM 9 N LIG 1 1.400 -0.997 -3.074 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.200 -1.428 -2.671 0.00 0.00 +0.223 A ATOM 11 C LIG 1 2.280 1.044 -0.134 0.00 0.00 +0.013 A ATOM 12 N LIG 1 -0.406 -1.114 -1.527 0.00 0.00 -0.220 NA BRANCH 6 13 ATOM 13 C LIG 1 4.064 0.007 -3.868 0.00 0.00 +0.244 C ATOM 14 O LIG 1 5.168 0.473 -4.131 0.00 0.00 -0.270 OA ATOM 15 N LIG 1 3.447 -0.822 -4.756 0.00 0.00 -0.325 N ATOM 16 H LIG 1 3.917 -1.053 -5.620 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 2.538 -1.224 -4.549 0.00 0.00 +0.145 HD ENDBRANCH 6 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.721 -0.405 0.743 0.00 0.00 +0.116 C BRANCH 18 19 ATOM 19 C LIG 1 -2.004 -0.537 2.243 0.00 0.00 -0.025 A ATOM 20 C LIG 1 -3.056 -1.372 2.666 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -3.365 -1.516 4.024 0.00 0.00 +0.060 A ATOM 22 CL LIG 1 -4.678 -2.560 4.441 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -2.624 -0.824 4.984 0.00 0.00 +0.059 A ATOM 24 CL LIG 1 -2.948 -0.947 6.676 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 -1.577 0.008 4.581 0.00 0.00 +0.022 A ATOM 26 C LIG 1 -1.271 0.151 3.224 0.00 0.00 +0.007 A ENDBRANCH 18 19 BRANCH 18 27 ATOM 27 C LIG 1 -2.719 0.598 0.082 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 N LIG 1 -2.421 2.010 0.417 0.00 0.00 -0.328 NA ATOM 29 H LIG 1 -2.618 2.154 1.410 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 -3.084 2.605 -0.081 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 18 27 ENDBRANCH 1 18 TORSDOF 6