REMARK Name = BDB020881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.781 -0.041 1.574 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.607 -0.573 1.015 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.348 -0.604 -0.435 0.00 0.00 +0.122 C ATOM 4 C LIG 1 -1.130 -0.735 -0.805 0.00 0.00 +0.112 C ATOM 5 C LIG 1 -1.821 -1.828 0.027 0.00 0.00 +0.088 C ATOM 6 C LIG 1 -1.562 -1.672 1.522 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.069 -1.605 1.803 0.00 0.00 +0.109 C ATOM 8 O LIG 1 2.142 -0.353 2.716 0.00 0.00 -0.274 OA ENDROOT BRANCH 4 9 ATOM 9 C LIG 1 -1.864 0.602 -0.742 0.00 0.00 +0.220 C ATOM 10 N LIG 1 -1.611 1.384 0.353 0.00 0.00 -0.310 N ATOM 11 H LIG 1 -0.864 1.125 0.990 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -2.698 0.913 -1.593 0.00 0.00 -0.275 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.342 2.598 0.625 0.00 0.00 +0.146 C BRANCH 13 14 ATOM 14 C LIG 1 -3.566 2.240 1.408 0.00 0.00 +0.007 A ATOM 15 S LIG 1 -3.491 2.065 3.111 0.00 0.00 -0.100 S ATOM 16 C LIG 1 -5.150 1.661 3.205 0.00 0.00 +0.045 A ATOM 17 C LIG 1 -5.753 1.658 1.967 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -4.840 2.002 0.931 0.00 0.00 +0.013 A ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 9 BRANCH 5 19 ATOM 19 N LIG 1 -3.250 -1.911 -0.246 0.00 0.00 -0.308 N ATOM 20 H LIG 1 -3.856 -1.224 0.189 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -3.734 -2.642 -1.311 0.00 0.00 +0.244 C ATOM 22 O LIG 1 -3.063 -3.446 -1.947 0.00 0.00 -0.270 OA BRANCH 21 23 ATOM 23 C LIG 1 -5.164 -2.432 -1.651 0.00 0.00 +0.037 A ATOM 24 C LIG 1 -5.748 -1.159 -1.602 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -7.097 -0.999 -1.931 0.00 0.00 +0.021 A ATOM 26 C LIG 1 -7.853 -2.106 -2.319 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -9.514 -1.905 -2.722 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -7.271 -3.372 -2.391 0.00 0.00 +0.021 A ATOM 29 C LIG 1 -5.923 -3.534 -2.063 0.00 0.00 +0.014 A ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 1 30 ATOM 30 C LIG 1 2.637 0.993 0.784 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 N LIG 1 1.750 2.145 0.402 0.00 0.00 -0.292 NA ATOM 32 C LIG 1 1.399 2.914 1.608 0.00 0.00 +0.106 C BRANCH 31 33 ATOM 33 C LIG 1 2.245 2.989 -0.706 0.00 0.00 +0.057 C ATOM 34 C LIG 1 1.102 3.832 -1.317 0.00 0.00 +0.019 C ATOM 35 C LIG 1 1.583 4.616 -2.539 0.00 0.00 +0.002 C ATOM 36 C LIG 1 2.789 5.490 -2.206 0.00 0.00 +0.000 C ATOM 37 C LIG 1 3.920 4.678 -1.581 0.00 0.00 +0.002 C ATOM 38 C LIG 1 3.443 3.893 -0.358 0.00 0.00 +0.019 C ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 39 ATOM 39 C LIG 1 3.481 0.315 -0.327 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 4.423 -0.794 0.173 0.00 0.00 +0.003 C BRANCH 40 41 ATOM 41 C LIG 1 3.812 -2.198 0.114 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 4.841 -3.266 0.512 0.00 0.00 +0.084 C BRANCH 42 44 ATOM 43 C LIG 1 3.317 -4.947 1.397 0.00 0.00 +0.104 C ATOM 44 N LIG 1 4.318 -4.636 0.372 0.00 0.00 -0.308 NA ATOM 45 C LIG 1 5.418 -5.601 0.457 0.00 0.00 +0.104 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 1 30 TORSDOF 13