REMARK Name = BDB006278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.534 0.457 -0.099 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.584 -0.464 0.391 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.609 0.231 0.356 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.063 0.122 0.652 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.558 1.476 0.249 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.517 2.289 -0.278 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.571 3.431 -0.704 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.328 1.472 -0.182 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.944 1.624 -0.514 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.900 1.863 0.368 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.861 1.057 1.250 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.450 0.154 1.978 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.210 1.420 1.211 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.166 0.675 2.019 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.655 2.538 0.532 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.811 3.296 -0.172 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.364 4.692 -1.012 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.419 2.935 -0.262 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.712 0.795 -1.146 0.00 0.00 +0.245 A ATOM 20 C LIG 1 2.935 0.398 -0.085 0.00 0.00 +0.145 A ATOM 21 C LIG 1 3.625 0.032 1.039 0.00 0.00 +0.147 A ATOM 22 N LIG 1 4.971 0.003 1.108 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 5.667 0.378 0.020 0.00 0.00 +0.220 A ATOM 24 N LIG 1 5.063 0.774 -1.112 0.00 0.00 -0.178 NA BRANCH 23 25 ATOM 25 N LIG 1 7.061 0.326 0.059 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.722 1.151 -0.939 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.627 0.339 1.399 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 3.968 1.720 -3.285 0.00 0.00 +0.279 C ATOM 29 O LIG 1 3.099 1.103 -2.343 0.00 0.00 -0.478 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.587 -1.008 -0.219 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -3.074 -2.177 0.394 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.568 -3.238 -0.369 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.586 -3.151 -1.763 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.110 -1.997 -2.389 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.618 -0.934 -1.625 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.094 -4.239 -2.546 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.506 -5.122 -3.178 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.782 -1.922 0.732 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.938 -2.161 2.232 0.00 0.00 +0.014 C ATOM 40 C LIG 1 1.847 -2.647 -0.085 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7