REMARK Name = BDB063468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.867 -1.437 -0.669 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -1.409 -1.410 0.785 0.00 0.00 +0.041 C ATOM 3 C LIG 1 -2.376 -0.258 1.061 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -3.490 -0.266 0.109 0.00 0.00 -0.309 N ATOM 5 C LIG 1 -3.105 -0.312 -1.308 0.00 0.00 +0.109 C ATOM 6 C LIG 1 -2.124 -1.450 -1.586 0.00 0.00 +0.041 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.606 0.490 0.387 0.00 0.00 +0.162 A ATOM 8 S LIG 1 -5.204 0.763 1.992 0.00 0.00 -0.052 S ATOM 9 C LIG 1 -6.511 1.692 1.381 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -6.419 1.731 -0.008 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -7.397 2.442 -0.734 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -8.433 3.091 -0.054 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -8.499 3.035 1.335 0.00 0.00 +0.042 A ATOM 14 CL LIG 1 -9.781 3.840 2.155 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -7.545 2.337 2.080 0.00 0.00 +0.037 A ATOM 16 N LIG 1 -5.348 1.049 -0.547 0.00 0.00 -0.225 NA ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 N LIG 1 -0.147 -2.705 -0.930 0.00 0.00 -0.296 NA ATOM 18 C LIG 1 0.541 -2.874 -2.206 0.00 0.00 +0.085 C ATOM 19 C LIG 1 1.169 -4.246 -2.046 0.00 0.00 +0.017 C ATOM 20 C LIG 1 1.627 -4.253 -0.600 0.00 0.00 +0.017 C ATOM 21 C LIG 1 0.674 -3.303 0.120 0.00 0.00 +0.085 C ENDBRANCH 1 17 BRANCH 1 22 ATOM 22 C LIG 1 -0.018 -0.167 -0.995 0.00 0.00 +0.063 C BRANCH 22 23 ATOM 23 C LIG 1 1.289 -0.004 -0.220 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 O LIG 1 1.853 1.261 -0.582 0.00 0.00 -0.492 OA BRANCH 24 28 ATOM 25 C LIG 1 5.651 4.246 -0.917 0.00 0.00 +0.044 C ATOM 26 C LIG 1 5.019 3.025 -0.318 0.00 0.00 -0.047 A ATOM 27 C LIG 1 3.722 2.647 -0.685 0.00 0.00 +0.049 A ATOM 28 C LIG 1 3.112 1.526 -0.117 0.00 0.00 +0.121 A ATOM 29 C LIG 1 3.796 0.792 0.854 0.00 0.00 +0.049 A ATOM 30 C LIG 1 5.095 1.157 1.245 0.00 0.00 -0.033 A ATOM 31 C LIG 1 5.695 2.279 0.656 0.00 0.00 +0.007 A BRANCH 30 32 ATOM 32 C LIG 1 5.828 0.368 2.307 0.00 0.00 +0.155 C BRANCH 32 33 ATOM 33 C LIG 1 6.148 -1.057 1.924 0.00 0.00 +0.309 C ATOM 34 O LIG 1 5.615 -1.750 1.073 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 7.120 -1.581 2.702 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 7.223 -2.496 2.366 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9