REMARK Name = BDB012469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.909 -0.175 1.218 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.851 0.451 1.893 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.645 0.659 1.209 0.00 0.00 +0.092 A ATOM 4 N LIG 1 2.489 1.237 1.656 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 1.675 1.263 0.624 0.00 0.00 +0.204 A ATOM 6 N LIG 1 0.426 1.824 0.726 0.00 0.00 -0.252 N ATOM 7 H LIG 1 0.160 2.057 1.674 0.00 0.00 +0.158 HD ATOM 8 C LIG 1 -0.178 2.531 -0.289 0.00 0.00 +0.250 C ATOM 9 O LIG 1 0.367 2.901 -1.323 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.633 2.813 -0.085 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.411 1.962 0.709 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -3.817 1.993 0.647 0.00 0.00 -0.025 A ATOM 13 C LIG 1 -4.431 2.995 -0.113 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -3.656 3.909 -0.835 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -4.625 0.875 1.288 0.00 0.00 +0.182 C ATOM 16 N LIG 1 -4.433 -0.426 0.623 0.00 0.00 -0.225 N ATOM 17 N LIG 1 -3.137 -0.772 0.325 0.00 0.00 -0.168 NA ATOM 18 C LIG 1 -2.892 -1.891 -0.275 0.00 0.00 +0.092 A ATOM 19 C LIG 1 -3.929 -2.878 -0.619 0.00 0.00 +0.035 A ATOM 20 C LIG 1 -5.181 -2.557 -0.279 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -1.477 -2.163 -0.653 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.687 -1.060 -1.023 0.00 0.00 +0.015 A ATOM 23 C LIG 1 0.684 -1.191 -1.281 0.00 0.00 -0.027 A ATOM 24 C LIG 1 1.251 -2.469 -1.193 0.00 0.00 +0.005 A ATOM 25 C LIG 1 0.465 -3.577 -0.850 0.00 0.00 +0.001 A ATOM 26 C LIG 1 1.515 0.032 -1.611 0.00 0.00 +0.160 C ATOM 27 C LIG 1 -0.897 -3.428 -0.572 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -5.505 -1.274 0.396 0.00 0.00 +0.268 A ATOM 29 O LIG 1 -6.671 -1.038 0.700 0.00 0.00 -0.266 OA ATOM 30 C LIG 1 -2.263 3.800 -0.847 0.00 0.00 +0.013 A ATOM 31 N LIG 1 2.207 0.558 -0.442 0.00 0.00 -0.307 N ATOM 32 C LIG 1 3.515 0.238 -0.111 0.00 0.00 +0.070 A ATOM 33 C LIG 1 4.555 -0.396 -0.803 0.00 0.00 +0.029 A ATOM 34 C LIG 1 5.758 -0.590 -0.112 0.00 0.00 +0.017 A ENDROOT BRANCH 1 36 ATOM 35 O LIG 1 7.390 -0.056 3.115 0.00 0.00 -0.245 OA ATOM 36 C LIG 1 7.176 -0.380 1.962 0.00 0.00 +0.337 C BRANCH 36 37 ATOM 37 O LIG 1 8.123 -0.987 1.224 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.887 -1.047 1.836 0.00 0.00 +0.295 HD ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 2