REMARK Name = BDB023442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.616 -0.668 -0.933 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.418 -1.185 -1.465 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.219 -0.805 -0.886 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -1.147 -1.186 -1.265 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.009 -0.545 -0.393 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.300 0.256 0.599 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -1.421 -1.928 -2.189 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.146 0.053 0.207 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.305 0.567 0.760 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.531 0.195 0.194 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.565 -0.227 2.035 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.204 -1.532 2.439 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.459 -1.986 3.737 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.081 -1.142 4.654 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.402 -1.699 6.250 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.446 0.150 4.286 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.191 0.603 2.987 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 3.992 -1.093 -1.499 0.00 0.00 +0.164 C ATOM 19 C LIG 1 4.586 -2.109 -0.510 0.00 0.00 +0.056 C BRANCH 18 22 ATOM 20 C LIG 1 6.598 -1.247 -3.102 0.00 0.00 +0.131 C ATOM 21 N LIG 1 6.273 -0.130 -2.225 0.00 0.00 -0.305 N ATOM 22 C LIG 1 4.985 0.117 -1.724 0.00 0.00 +0.251 C ATOM 23 O LIG 1 4.646 1.279 -1.464 0.00 0.00 -0.272 OA ATOM 24 C LIG 1 7.151 1.025 -2.360 0.00 0.00 +0.131 C ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 O LIG 1 3.781 -1.748 -2.758 0.00 0.00 -0.375 OA ATOM 26 H LIG 1 3.385 -1.078 -3.346 0.00 0.00 +0.211 HD ENDBRANCH 18 25 ENDBRANCH 1 18 BRANCH 6 27 ATOM 27 O LIG 1 -1.644 1.641 0.491 0.00 0.00 -0.347 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.661 2.217 -0.815 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 C LIG 1 -1.647 3.738 -0.724 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -1.901 4.453 0.596 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -0.507 4.383 0.044 0.00 0.00 +0.012 C BRANCH 29 32 ATOM 32 C LIG 1 -2.108 4.413 -1.994 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 O LIG 1 -3.515 4.244 -2.128 0.00 0.00 -0.394 OA ATOM 34 H LIG 1 -3.919 4.654 -1.343 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 35 ATOM 35 C LIG 1 -3.454 -0.685 -0.440 0.00 0.00 +0.146 C BRANCH 35 36 ATOM 36 C LIG 1 -3.989 -1.793 0.437 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -4.833 -1.498 1.519 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -5.312 -2.517 2.344 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.955 -3.839 2.092 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -5.539 -5.094 3.115 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -4.129 -4.152 1.015 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -3.653 -3.134 0.187 0.00 0.00 +0.006 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11