REMARK Name = BDB022679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.417 2.746 -0.316 0.00 0.00 -0.029 A ATOM 2 C LIG 1 1.012 1.474 -0.309 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.658 0.979 0.832 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.711 1.772 1.976 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.131 3.043 1.981 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.489 3.529 0.843 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.241 -0.298 0.727 0.00 0.00 -0.284 N ATOM 8 H LIG 1 2.164 -0.752 -0.177 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.891 -1.028 1.707 0.00 0.00 +0.238 C ATOM 10 O LIG 1 3.008 -0.695 2.883 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 3.626 -2.286 1.156 0.00 0.00 +0.162 C ATOM 12 N LIG 1 3.114 -2.784 -0.149 0.00 0.00 -0.286 N ATOM 13 C LIG 1 3.573 -2.386 -1.399 0.00 0.00 +0.240 C ATOM 14 O LIG 1 3.007 -2.690 -2.447 0.00 0.00 -0.271 OA ATOM 15 C LIG 1 1.869 -3.559 -0.095 0.00 0.00 +0.109 C ATOM 16 C LIG 1 1.937 -4.686 0.929 0.00 0.00 +0.019 C ATOM 17 C LIG 1 2.349 -4.164 2.299 0.00 0.00 +0.004 C ATOM 18 C LIG 1 3.675 -3.414 2.199 0.00 0.00 +0.032 C BRANCH 13 19 ATOM 19 C LIG 1 4.746 -1.480 -1.433 0.00 0.00 +0.064 C ATOM 20 C LIG 1 4.786 -0.481 -2.332 0.00 0.00 -0.007 C BRANCH 20 21 ATOM 21 C LIG 1 5.857 0.571 -2.415 0.00 0.00 +0.112 C BRANCH 21 22 ATOM 22 N LIG 1 6.501 0.856 -1.127 0.00 0.00 -0.299 NA ATOM 23 C LIG 1 7.699 1.685 -1.293 0.00 0.00 +0.085 C ATOM 24 C LIG 1 7.944 2.254 0.099 0.00 0.00 +0.017 C ATOM 25 C LIG 1 6.603 2.166 0.815 0.00 0.00 +0.017 C ATOM 26 C LIG 1 5.637 1.639 -0.232 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 13 19 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 27 ATOM 27 C LIG 1 -0.304 3.244 -1.546 0.00 0.00 +0.139 C BRANCH 27 28 ATOM 28 N LIG 1 -1.731 3.344 -1.316 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -1.980 4.168 -0.776 0.00 0.00 +0.149 HD BRANCH 28 33 ATOM 30 C LIG 1 -2.876 -1.135 -1.839 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.275 -0.006 -1.150 0.00 0.00 +0.166 A ATOM 32 N LIG 1 -2.409 0.990 -1.517 0.00 0.00 -0.183 N ATOM 33 C LIG 1 -2.561 2.286 -0.997 0.00 0.00 +0.221 A ATOM 34 N LIG 1 -3.557 2.509 -0.179 0.00 0.00 -0.181 NA ATOM 35 C LIG 1 -4.391 1.469 0.170 0.00 0.00 +0.220 A ATOM 36 N LIG 1 -1.477 0.598 -2.418 0.00 0.00 -0.170 NA ATOM 37 N LIG 1 -4.275 0.244 -0.270 0.00 0.00 -0.195 NA ATOM 38 C LIG 1 -1.761 -0.696 -2.597 0.00 0.00 +0.141 A BRANCH 30 40 ATOM 39 C LIG 1 -2.640 -3.456 -0.937 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -3.493 -2.500 -1.775 0.00 0.00 +0.018 C ATOM 41 C LIG 1 -3.750 -3.086 -3.166 0.00 0.00 +0.012 C ENDBRANCH 30 40 BRANCH 35 42 ATOM 42 N LIG 1 -5.391 1.822 1.031 0.00 0.00 -0.310 N ATOM 43 H LIG 1 -5.474 2.826 1.123 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 C LIG 1 -6.608 1.044 1.208 0.00 0.00 +0.077 C ATOM 45 C LIG 1 -7.524 1.171 -0.016 0.00 0.00 +0.050 C ATOM 46 C LIG 1 -8.622 2.188 0.234 0.00 0.00 +0.161 C ATOM 47 O LIG 1 -9.455 1.827 1.332 0.00 0.00 -0.380 OA ATOM 48 C LIG 1 -8.793 1.197 2.429 0.00 0.00 +0.161 C ATOM 49 C LIG 1 -7.306 1.499 2.496 0.00 0.00 +0.050 C ENDBRANCH 42 44 ENDBRANCH 35 42 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11