REMARK Name = BDB027513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.388 0.629 -1.130 0.00 0.00 +0.247 C ATOM 2 N LIG 1 1.520 0.738 -0.036 0.00 0.00 -0.296 N ATOM 3 C LIG 1 0.145 1.137 -0.343 0.00 0.00 +0.130 C ATOM 4 C LIG 1 -0.866 0.707 0.743 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -0.378 1.196 2.116 0.00 0.00 +0.025 C ATOM 6 C LIG 1 1.042 0.709 2.390 0.00 0.00 +0.021 C ATOM 7 C LIG 1 2.001 1.141 1.287 0.00 0.00 +0.108 C ATOM 8 O LIG 1 2.046 0.839 -2.291 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 6.445 -0.606 -0.513 0.00 0.00 +0.034 A ATOM 10 C LIG 1 5.386 -1.382 -0.019 0.00 0.00 +0.024 A ATOM 11 C LIG 1 4.059 -0.984 -0.210 0.00 0.00 +0.015 A ATOM 12 C LIG 1 3.785 0.204 -0.891 0.00 0.00 +0.037 A ATOM 13 C LIG 1 4.829 0.969 -1.412 0.00 0.00 +0.015 A ATOM 14 C LIG 1 6.155 0.568 -1.214 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 8.941 -0.473 -0.633 0.00 0.00 +0.241 C ATOM 16 N LIG 1 7.753 -1.080 -0.275 0.00 0.00 -0.282 N ATOM 17 H LIG 1 7.814 -1.960 0.219 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 9.082 0.599 -1.205 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 11.367 -0.856 -0.468 0.00 0.00 +0.013 C ATOM 20 C LIG 1 10.123 -1.289 -0.226 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 -2.180 1.277 0.450 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.351 1.508 -0.525 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.272 0.506 0.823 0.00 0.00 +0.216 A ATOM 24 N LIG 1 -4.337 0.601 0.016 0.00 0.00 -0.214 NA ATOM 25 C LIG 1 -5.430 -0.107 0.325 0.00 0.00 +0.078 A ATOM 26 C LIG 1 -5.492 -0.932 1.451 0.00 0.00 +0.019 A ATOM 27 C LIG 1 -6.656 -1.666 1.760 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -7.774 -1.569 0.936 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -7.716 -0.737 -0.181 0.00 0.00 +0.090 A ATOM 30 C LIG 1 -4.337 -0.964 2.211 0.00 0.00 +0.124 A ATOM 31 C LIG 1 -6.550 -0.026 -0.489 0.00 0.00 +0.055 A ATOM 32 N LIG 1 -3.228 -0.262 1.917 0.00 0.00 -0.222 NA BRANCH 29 33 ATOM 33 S LIG 1 -9.117 -0.603 -1.263 0.00 0.00 -0.006 S ATOM 34 O LIG 1 -10.069 -1.626 -0.874 0.00 0.00 -0.170 OA ATOM 35 O LIG 1 -8.606 -0.537 -2.618 0.00 0.00 -0.170 OA ATOM 36 C LIG 1 -9.813 0.975 -0.847 0.00 0.00 +0.200 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 6