REMARK Name = BDB010019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.428 -1.760 0.154 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.436 -0.859 0.511 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.776 -1.514 0.459 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.431 -2.814 0.127 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.306 -3.825 0.001 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.566 -3.425 0.245 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.998 -2.188 0.566 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 2.113 -1.177 0.666 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.910 -2.955 -0.055 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.032 -2.245 2.019 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.102 -1.689 0.982 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.733 -1.988 1.024 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -2.853 -1.448 0.078 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -3.355 -0.620 -0.931 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -4.713 -0.304 -0.971 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.581 -0.828 -0.012 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.599 -4.512 0.118 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.802 -4.379 0.272 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.018 -5.702 -0.206 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 2.041 -5.590 -0.288 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.544 0.104 0.972 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.942 0.846 0.647 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.963 0.420 0.814 0.00 0.00 +0.072 C ATOM 24 C LIG 1 4.324 1.494 1.842 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 4.191 0.947 -0.583 0.00 0.00 +0.009 C ATOM 26 C LIG 1 4.432 0.005 -1.738 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.557 0.856 -1.218 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 28 ATOM 28 C LIG 1 -0.676 0.491 1.005 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 -0.786 1.532 -0.090 0.00 0.00 -0.027 A ATOM 30 C LIG 1 -1.689 2.598 0.082 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -1.824 3.606 -0.888 0.00 0.00 +0.090 A ATOM 32 C LIG 1 -1.035 3.542 -2.030 0.00 0.00 +0.135 A ATOM 33 F LIG 1 -1.142 4.486 -2.974 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -0.124 2.508 -2.217 0.00 0.00 +0.039 A ATOM 35 C LIG 1 0.004 1.509 -1.251 0.00 0.00 +0.008 A BRANCH 31 36 ATOM 36 C LIG 1 -2.794 4.740 -0.732 0.00 0.00 +0.420 C ATOM 37 F LIG 1 -2.195 5.961 -0.766 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.469 4.698 0.453 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.753 4.752 -1.697 0.00 0.00 -0.166 F ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9