REMARK Name = BDB005356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.826 -0.394 -1.057 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.097 -0.060 0.097 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.199 -0.360 -0.192 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.554 -0.258 0.394 0.00 0.00 +0.156 C ATOM 5 N LIG 1 -2.352 -0.781 -0.760 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.558 -1.116 -1.881 0.00 0.00 +0.268 C ATOM 7 O LIG 1 -1.945 -1.473 -2.980 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.207 -0.860 -1.458 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.034 -0.920 -1.987 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.786 -0.536 -0.952 0.00 0.00 +0.112 C ATOM 11 C LIG 1 -4.640 -0.610 0.307 0.00 0.00 +0.133 C ATOM 12 N LIG 1 -6.041 -0.339 0.034 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.998 -0.806 1.023 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -6.448 0.636 -0.866 0.00 0.00 +0.304 C ATOM 15 O LIG 1 -7.610 1.038 -0.905 0.00 0.00 -0.252 OA ATOM 16 N LIG 1 -5.474 1.116 -1.729 0.00 0.00 -0.287 N ATOM 17 C LIG 1 -5.823 2.190 -2.643 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -4.055 0.833 -1.575 0.00 0.00 +0.133 C ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.760 -1.096 1.639 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.582 -2.492 1.625 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.785 -3.252 2.780 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.170 -2.624 3.962 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.418 -3.557 5.385 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.355 -1.245 3.998 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.151 -0.484 2.843 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.937 0.971 -1.223 0.00 0.00 +0.230 A ATOM 27 C LIG 1 3.262 -0.232 -1.241 0.00 0.00 +0.097 A ATOM 28 C LIG 1 4.064 -1.312 -1.517 0.00 0.00 +0.131 A ATOM 29 N LIG 1 5.402 -1.237 -1.690 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.980 -0.026 -1.620 0.00 0.00 +0.220 A ATOM 31 N LIG 1 5.272 1.090 -1.382 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 7.355 0.079 -1.821 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.964 1.278 -1.274 0.00 0.00 +0.132 C ATOM 34 C LIG 1 8.091 -1.166 -1.667 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.928 3.317 -1.239 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.196 2.119 -0.993 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 1.651 0.469 1.340 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.740 -0.595 2.433 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.939 1.732 1.821 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6