REMARK Name = BDB035620 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.613 1.669 0.225 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.012 0.573 -0.377 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.407 -0.536 -0.654 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.388 0.979 -0.685 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.556 2.298 -0.284 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.775 2.919 -0.463 0.00 0.00 +0.047 A ATOM 7 C LIG 1 3.820 2.197 -1.051 0.00 0.00 +0.025 A ATOM 8 C LIG 1 3.641 0.855 -1.464 0.00 0.00 -0.031 A ATOM 9 CL LIG 1 3.021 4.548 0.023 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 2.399 0.235 -1.270 0.00 0.00 +0.018 A ATOM 11 C LIG 1 0.289 2.813 0.304 0.00 0.00 +0.151 C ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.104 0.639 1.182 0.00 0.00 -0.035 A ATOM 13 C LIG 1 -2.774 0.590 0.720 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -1.949 1.724 0.709 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -2.486 2.924 1.196 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.804 2.993 1.656 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.610 1.860 1.646 0.00 0.00 +0.004 A BRANCH 12 18 ATOM 18 C LIG 1 -4.959 -0.624 1.164 0.00 0.00 +0.094 C BRANCH 18 21 ATOM 19 C LIG 1 -5.157 -0.458 -1.943 0.00 0.00 +0.151 C ATOM 20 N LIG 1 -6.255 -0.374 -1.018 0.00 0.00 -0.320 N ATOM 21 C LIG 1 -6.210 -0.437 0.352 0.00 0.00 +0.141 A ATOM 22 N LIG 1 -7.440 -0.307 0.814 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 -8.289 -0.160 -0.255 0.00 0.00 -0.138 NA ATOM 24 C LIG 1 -7.564 -0.200 -1.347 0.00 0.00 +0.224 A ENDBRANCH 18 21 BRANCH 18 25 ATOM 25 C LIG 1 -5.285 -1.034 2.603 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -4.115 -1.605 3.420 0.00 0.00 +0.166 C ATOM 27 O LIG 1 -4.616 -2.954 3.268 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 -5.875 -2.445 2.763 0.00 0.00 +0.166 C ENDBRANCH 18 25 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 8 29 ATOM 29 C LIG 1 4.794 0.093 -2.078 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 5.777 -0.248 -1.050 0.00 0.00 -0.307 NA ATOM 31 H LIG 1 5.286 -0.659 -0.256 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 6.883 -1.079 -1.572 0.00 0.00 +0.017 C ATOM 33 C LIG 1 7.758 -1.489 -0.351 0.00 0.00 +0.022 C ATOM 34 C LIG 1 6.915 -2.772 -0.212 0.00 0.00 +0.004 C ATOM 35 C LIG 1 6.443 -2.566 -1.665 0.00 0.00 +0.022 C ATOM 36 C LIG 1 7.655 -0.471 -2.725 0.00 0.00 +0.027 C ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 7