REMARK Name = BDB035621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.480 1.299 -0.479 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.234 0.270 0.144 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.102 -0.848 0.485 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.596 0.767 0.368 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.675 2.066 -0.113 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.861 2.763 -0.013 0.00 0.00 +0.047 A ATOM 7 C LIG 1 3.965 2.134 0.574 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.887 0.802 1.049 0.00 0.00 -0.031 A ATOM 9 CL LIG 1 2.993 4.375 -0.589 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 2.668 0.115 0.954 0.00 0.00 +0.018 A ATOM 11 C LIG 1 0.361 2.473 -0.681 0.00 0.00 +0.151 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -3.993 0.070 -1.123 0.00 0.00 -0.035 A ATOM 13 C LIG 1 -2.639 0.120 -0.715 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.840 1.260 -0.893 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -2.432 2.376 -1.500 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.766 2.351 -1.912 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.541 1.208 -1.726 0.00 0.00 +0.004 A BRANCH 12 18 ATOM 18 C LIG 1 -4.775 -1.224 -0.874 0.00 0.00 +0.094 C BRANCH 18 21 ATOM 19 C LIG 1 -5.468 0.774 1.570 0.00 0.00 +0.151 C ATOM 20 N LIG 1 -5.330 -0.657 1.599 0.00 0.00 -0.320 N ATOM 21 C LIG 1 -5.039 -1.530 0.577 0.00 0.00 +0.141 A ATOM 22 N LIG 1 -5.030 -2.753 1.079 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 -5.316 -2.684 2.417 0.00 0.00 -0.138 NA ATOM 24 C LIG 1 -5.487 -1.421 2.717 0.00 0.00 +0.224 A ENDBRANCH 18 21 BRANCH 18 25 ATOM 25 C LIG 1 -6.010 -1.361 -1.768 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -7.382 -0.778 -1.379 0.00 0.00 +0.166 C ATOM 27 O LIG 1 -8.044 -1.984 -1.839 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 -6.778 -2.699 -1.758 0.00 0.00 +0.166 C ENDBRANCH 18 25 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 8 29 ATOM 29 C LIG 1 5.079 0.137 1.703 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 6.348 0.408 1.017 0.00 0.00 -0.307 NA ATOM 31 H LIG 1 7.066 0.542 1.728 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 6.700 -0.616 0.008 0.00 0.00 +0.017 C ATOM 33 C LIG 1 8.140 -0.284 -0.487 0.00 0.00 +0.022 C ATOM 34 C LIG 1 8.702 -1.221 0.599 0.00 0.00 +0.004 C ATOM 35 C LIG 1 7.307 -1.867 0.705 0.00 0.00 +0.022 C ATOM 36 C LIG 1 5.693 -0.823 -1.104 0.00 0.00 +0.027 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 7