REMARK Name = BDB007232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.204 -0.953 1.304 0.00 0.00 -0.260 N ATOM 2 C LIG 1 -3.037 -0.600 0.125 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -4.432 -0.093 0.467 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -5.055 -0.520 1.636 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -6.365 -0.110 1.929 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -7.052 0.753 1.069 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -6.419 1.210 -0.100 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -4.322 -1.465 2.531 0.00 0.00 +0.132 C ATOM 9 C LIG 1 -5.122 0.777 -0.397 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -2.814 -1.284 2.526 0.00 0.00 +0.225 C ATOM 11 O LIG 1 -2.222 -1.475 3.592 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -3.081 -1.714 -0.928 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -3.034 -1.383 -2.296 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.086 -2.376 -3.278 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.186 -3.713 -2.905 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.247 -4.936 -4.113 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.235 -4.064 -1.559 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.185 -3.071 -0.577 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 2.103 -1.282 0.712 0.00 0.00 +0.030 A ATOM 20 C LIG 1 1.453 -1.856 1.808 0.00 0.00 +0.025 A ATOM 21 C LIG 1 0.064 -1.744 2.008 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -0.760 -1.040 1.123 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -0.108 -0.459 0.027 0.00 0.00 +0.025 A ATOM 24 C LIG 1 1.284 -0.567 -0.164 0.00 0.00 +0.025 A BRANCH 19 25 ATOM 25 N LIG 1 3.481 -1.413 0.543 0.00 0.00 -0.330 N BRANCH 25 27 ATOM 26 C LIG 1 3.775 -3.643 -0.497 0.00 0.00 +0.024 C ATOM 27 C LIG 1 4.063 -2.758 0.708 0.00 0.00 +0.102 C ENDBRANCH 25 27 BRANCH 25 28 ATOM 28 C LIG 1 4.232 -0.496 -0.331 0.00 0.00 +0.108 C BRANCH 28 29 ATOM 29 C LIG 1 4.376 0.909 0.302 0.00 0.00 +0.006 C ATOM 30 C LIG 1 5.038 1.894 -0.685 0.00 0.00 +0.006 C ATOM 31 C LIG 1 6.468 2.306 -0.312 0.00 0.00 +0.019 C ATOM 32 C LIG 1 7.271 1.113 0.230 0.00 0.00 +0.056 C ATOM 33 C LIG 1 6.617 0.542 1.510 0.00 0.00 +0.019 C ATOM 34 C LIG 1 5.128 0.880 1.641 0.00 0.00 +0.006 C BRANCH 32 35 ATOM 35 N LIG 1 8.714 1.341 0.445 0.00 0.00 -0.305 NA ATOM 36 C LIG 1 9.466 1.315 -0.811 0.00 0.00 +0.104 C ATOM 37 C LIG 1 9.024 2.565 1.185 0.00 0.00 +0.104 C ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 6 38 ATOM 38 O LIG 1 -8.330 1.206 1.280 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 -8.998 0.777 2.458 0.00 0.00 +0.277 C ENDBRANCH 6 38 BRANCH 7 40 ATOM 40 O LIG 1 -7.163 2.033 -0.906 0.00 0.00 -0.486 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.500 2.868 -1.860 0.00 0.00 +0.167 C ATOM 42 C LIG 1 -7.260 4.191 -1.893 0.00 0.00 +0.051 C ATOM 43 C LIG 1 -6.546 2.204 -3.234 0.00 0.00 +0.051 C ENDBRANCH 40 41 ENDBRANCH 7 40 TORSDOF 10