REMARK Name = BDB064619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.400 -1.906 -0.622 0.00 0.00 +0.238 C ATOM 2 N LIG 1 -1.743 -1.920 -1.831 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.418 -2.537 -1.973 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.337 -2.881 -3.459 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.119 -1.746 -4.117 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.254 -1.489 -3.124 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.834 -2.330 0.393 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.722 -1.591 -1.531 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.702 -1.242 -0.202 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -0.052 -1.587 0.400 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.624 -1.229 -2.285 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.758 -0.433 0.402 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 1.199 0.225 1.675 0.00 0.00 +0.231 C ATOM 14 O LIG 1 0.233 -0.211 2.297 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 1.836 1.354 2.105 0.00 0.00 -0.328 N ATOM 16 H LIG 1 2.768 1.594 1.785 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 1.539 1.732 2.995 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 2.991 -1.295 0.729 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.239 -0.487 0.998 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.769 -0.399 2.290 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.906 0.377 2.537 0.00 0.00 +0.009 A ATOM 22 C LIG 1 6.545 1.081 1.503 0.00 0.00 -0.018 A ATOM 23 C LIG 1 6.010 0.975 0.209 0.00 0.00 +0.009 A ATOM 24 C LIG 1 4.874 0.200 -0.043 0.00 0.00 +0.004 A BRANCH 22 25 ATOM 25 C LIG 1 7.739 1.900 1.768 0.00 0.00 -0.018 A ATOM 26 C LIG 1 7.799 3.245 1.365 0.00 0.00 +0.008 A ATOM 27 C LIG 1 8.931 4.025 1.620 0.00 0.00 +0.001 A ATOM 28 C LIG 1 10.024 3.472 2.282 0.00 0.00 +0.000 A ATOM 29 C LIG 1 9.986 2.141 2.688 0.00 0.00 +0.001 A ATOM 30 C LIG 1 8.854 1.363 2.433 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 -1.601 -2.114 -5.400 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -1.966 -3.014 -5.356 0.00 0.00 +0.210 HD ENDBRANCH 5 31 BRANCH 1 33 ATOM 33 C LIG 1 -3.853 -1.376 -0.554 0.00 0.00 +0.171 C BRANCH 33 36 ATOM 34 C LIG 1 -5.548 -3.514 -1.825 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -5.232 -3.513 -0.356 0.00 0.00 +0.211 C ATOM 36 N LIG 1 -4.593 -2.430 0.169 0.00 0.00 -0.303 N ATOM 37 H LIG 1 -4.320 -2.580 1.136 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -5.538 -4.456 0.369 0.00 0.00 -0.276 OA ENDBRANCH 33 36 BRANCH 33 39 ATOM 39 C LIG 1 -3.872 -0.019 0.217 0.00 0.00 +0.078 C BRANCH 39 40 ATOM 40 C LIG 1 -5.250 0.462 0.688 0.00 0.00 -0.038 A ATOM 41 C LIG 1 -6.438 0.186 -0.005 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -7.666 0.663 0.461 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.724 1.432 1.621 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.555 1.728 2.315 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.328 1.250 1.851 0.00 0.00 +0.004 A ENDBRANCH 39 40 BRANCH 39 46 ATOM 46 C LIG 1 -3.149 1.074 -0.573 0.00 0.00 -0.038 A ATOM 47 C LIG 1 -3.724 1.685 -1.700 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -3.022 2.654 -2.419 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -1.739 3.026 -2.024 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -1.161 2.438 -0.903 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -1.863 1.473 -0.180 0.00 0.00 +0.004 A ENDBRANCH 39 46 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 12