REMARK Name = BDB038442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.955 0.491 -1.730 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.297 1.271 -0.771 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.723 1.925 0.164 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.137 1.209 -1.079 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.311 0.420 -2.208 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.577 0.200 -2.717 0.00 0.00 +0.006 A ATOM 7 C LIG 1 3.664 0.787 -2.059 0.00 0.00 +0.005 A ATOM 8 C LIG 1 3.490 1.581 -0.900 0.00 0.00 -0.033 A ATOM 9 C LIG 1 2.193 1.805 -0.413 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -0.013 -0.063 -2.693 0.00 0.00 +0.149 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.606 0.356 -0.827 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -3.224 0.624 -0.773 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -2.350 0.225 -1.793 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.896 -0.464 -2.887 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.267 -0.726 -2.966 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.117 -0.314 -1.945 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 -6.064 -0.120 1.193 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -5.489 0.786 0.271 0.00 0.00 -0.007 A ATOM 19 C LIG 1 -5.771 2.159 0.413 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -6.601 2.626 1.434 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -7.155 1.725 2.335 0.00 0.00 +0.042 A ATOM 22 CL LIG 1 -8.178 2.294 3.595 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -6.890 0.362 2.224 0.00 0.00 +0.032 A BRANCH 17 26 ATOM 24 C LIG 1 -8.086 -2.313 0.360 0.00 0.00 +0.152 C ATOM 25 N LIG 1 -6.721 -2.516 0.767 0.00 0.00 -0.317 N ATOM 26 C LIG 1 -5.805 -1.557 1.126 0.00 0.00 +0.164 A ATOM 27 N LIG 1 -4.667 -2.165 1.404 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -4.841 -3.520 1.230 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -6.080 -3.712 0.846 0.00 0.00 +0.225 A ENDBRANCH 17 26 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 4.693 2.206 -0.226 0.00 0.00 +0.116 C BRANCH 30 31 ATOM 31 N LIG 1 4.822 1.904 1.200 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 3.991 2.235 1.686 0.00 0.00 +0.122 HD BRANCH 31 33 ATOM 33 C LIG 1 5.043 0.491 1.537 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 6.340 -0.167 1.006 0.00 0.00 +0.078 C ATOM 35 C LIG 1 7.612 0.633 1.282 0.00 0.00 +0.036 C ATOM 36 C LIG 1 8.744 -0.388 1.166 0.00 0.00 +0.003 C ATOM 37 C LIG 1 8.113 -1.758 1.411 0.00 0.00 +0.003 C ATOM 38 C LIG 1 6.638 -1.496 1.711 0.00 0.00 +0.036 C BRANCH 34 39 ATOM 39 O LIG 1 6.244 -0.431 -0.400 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 5.421 -0.931 -0.540 0.00 0.00 +0.210 HD ENDBRANCH 34 39 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 8