REMARK Name = BDB064664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.605 -2.152 -0.964 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -2.588 -2.837 -1.602 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.307 -3.302 -1.064 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.837 -4.345 -2.076 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.367 -3.805 -3.403 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.713 -3.192 -3.011 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -4.608 -1.817 -1.598 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.271 -2.164 -0.990 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.685 -2.342 -0.019 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.548 -3.050 0.700 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.269 -1.211 -1.765 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.538 -1.222 0.397 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 1.748 -1.404 1.910 0.00 0.00 +0.231 C ATOM 14 O LIG 1 1.623 -2.495 2.468 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 2.118 -0.298 2.615 0.00 0.00 -0.328 N ATOM 16 H LIG 1 1.881 0.618 2.255 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 2.102 -0.395 3.623 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.866 -1.224 -0.364 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.602 0.092 -0.278 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.742 0.218 0.522 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.412 1.441 0.611 0.00 0.00 +0.009 A ATOM 22 C LIG 1 4.965 2.568 -0.096 0.00 0.00 -0.018 A ATOM 23 C LIG 1 3.819 2.432 -0.893 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.145 1.209 -0.986 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 5.684 3.849 -0.009 0.00 0.00 -0.018 A ATOM 26 C LIG 1 5.032 5.022 0.408 0.00 0.00 +0.008 A ATOM 27 C LIG 1 5.722 6.236 0.498 0.00 0.00 +0.001 A ATOM 28 C LIG 1 7.074 6.295 0.167 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.737 5.144 -0.254 0.00 0.00 +0.001 A ATOM 30 C LIG 1 7.047 3.932 -0.341 0.00 0.00 +0.008 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 31 ATOM 31 O LIG 1 -1.514 -4.856 -4.343 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -0.621 -5.136 -4.612 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -3.453 -1.807 0.529 0.00 0.00 +0.204 C BRANCH 33 34 ATOM 34 N LIG 1 -2.677 -0.581 0.677 0.00 0.00 -0.239 N ATOM 35 N LIG 1 -1.691 -0.517 1.601 0.00 0.00 -0.065 NA ATOM 36 N LIG 1 -1.128 0.680 1.506 0.00 0.00 -0.134 NA ATOM 37 C LIG 1 -1.745 1.354 0.491 0.00 0.00 +0.086 A ATOM 38 C LIG 1 -2.739 0.576 -0.047 0.00 0.00 +0.134 A BRANCH 37 39 ATOM 39 C LIG 1 -1.321 2.774 0.041 0.00 0.00 +0.041 C ATOM 40 C LIG 1 -2.336 3.736 -0.511 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.311 3.125 -1.422 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -4.796 -1.793 1.354 0.00 0.00 +0.014 C ATOM 43 C LIG 1 -5.733 -0.620 0.983 0.00 0.00 +0.018 C ATOM 44 C LIG 1 -5.571 -3.112 1.116 0.00 0.00 +0.018 C BRANCH 42 46 ATOM 45 C LIG 1 -4.777 -0.881 3.780 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -4.455 -1.794 2.854 0.00 0.00 -0.026 C ENDBRANCH 42 46 ENDBRANCH 33 42 ENDBRANCH 1 33 TORSDOF 12