REMARK Name = BDB020723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.107 0.979 1.492 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.993 -0.076 0.974 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.512 -1.497 1.135 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -2.191 0.287 0.432 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -2.564 1.661 0.490 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -1.774 2.652 1.087 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -2.456 3.854 1.040 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -3.668 3.624 0.353 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -3.707 2.288 0.029 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.491 2.266 1.565 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.065 5.160 1.556 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -2.408 6.404 1.079 0.00 0.00 +0.113 A ATOM 13 N LIG 1 -1.804 7.303 1.909 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -1.830 8.316 1.861 0.00 0.00 +0.188 HD ATOM 15 N LIG 1 -1.103 6.731 2.902 0.00 0.00 -0.182 NA ATOM 16 C LIG 1 -1.270 5.421 2.689 0.00 0.00 +0.142 A ENDBRANCH 7 11 BRANCH 1 19 ATOM 17 N LIG 1 2.074 0.171 0.935 0.00 0.00 -0.307 N ATOM 18 H LIG 1 1.714 0.202 -0.015 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.301 0.727 1.924 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.710 1.047 3.033 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.507 0.045 1.072 0.00 0.00 +0.149 C BRANCH 21 23 ATOM 22 C LIG 1 4.721 -2.134 0.699 0.00 0.00 +0.132 A ATOM 23 C LIG 1 4.005 -1.091 0.237 0.00 0.00 +0.075 A ATOM 24 C LIG 1 3.723 -1.045 -1.230 0.00 0.00 +0.257 A ATOM 25 O LIG 1 3.064 -0.139 -1.735 0.00 0.00 -0.267 OA ATOM 26 N LIG 1 4.215 -2.079 -1.989 0.00 0.00 -0.326 N ATOM 27 H LIG 1 4.006 -2.029 -2.979 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 4.898 -3.160 -1.484 0.00 0.00 +0.019 A ATOM 29 C LIG 1 5.306 -4.225 -2.452 0.00 0.00 +0.063 C ATOM 30 C LIG 1 5.144 -3.213 -0.167 0.00 0.00 +0.067 A BRANCH 22 32 ATOM 31 C LIG 1 6.351 -1.877 2.328 0.00 0.00 +0.277 C ATOM 32 O LIG 1 5.019 -2.299 2.034 0.00 0.00 -0.495 OA ENDBRANCH 22 32 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 33 ATOM 33 C LIG 1 -3.145 -0.734 -0.214 0.00 0.00 +0.101 C ATOM 34 C LIG 1 -4.335 -0.968 0.737 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 35 N LIG 1 -3.541 -0.386 -1.602 0.00 0.00 -0.290 NA ATOM 36 C LIG 1 -4.492 -1.338 -2.221 0.00 0.00 +0.113 C ATOM 37 C LIG 1 -3.857 -2.684 -2.611 0.00 0.00 +0.175 C ATOM 38 O LIG 1 -2.747 -2.500 -3.497 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -1.766 -1.629 -2.921 0.00 0.00 +0.175 C ATOM 40 C LIG 1 -2.379 -0.275 -2.522 0.00 0.00 +0.113 C ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 7