REMARK Name = BDB012596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.955 -1.326 0.524 0.00 0.00 +0.055 A ATOM 2 N LIG 1 -2.118 -0.276 0.897 0.00 0.00 -0.344 N ATOM 3 C LIG 1 -2.500 0.936 1.586 0.00 0.00 +0.149 C ATOM 4 C LIG 1 -0.855 -0.603 0.522 0.00 0.00 +0.057 A ATOM 5 C LIG 1 0.479 0.030 0.571 0.00 0.00 +0.159 C ATOM 6 N LIG 1 1.307 -1.066 -0.050 0.00 0.00 -0.253 N ATOM 7 C LIG 1 0.497 -2.183 -0.427 0.00 0.00 +0.254 C ATOM 8 O LIG 1 0.804 -3.245 -0.939 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.845 -1.837 -0.045 0.00 0.00 +0.061 A ATOM 10 C LIG 1 -2.154 -2.320 -0.048 0.00 0.00 +0.041 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.699 -0.994 -0.160 0.00 0.00 +0.055 A ATOM 12 C LIG 1 3.422 0.004 0.393 0.00 0.00 +0.118 A ATOM 13 N LIG 1 4.806 0.031 0.250 0.00 0.00 -0.285 N ATOM 14 C LIG 1 5.528 -0.929 -0.432 0.00 0.00 +0.164 A ATOM 15 N LIG 1 6.809 -0.636 -0.380 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 6.947 0.530 0.336 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 4.809 -2.002 -1.042 0.00 0.00 -0.004 A ATOM 18 C LIG 1 5.500 -3.088 -1.827 0.00 0.00 +0.047 C ATOM 19 C LIG 1 5.747 0.929 0.707 0.00 0.00 +0.135 A ATOM 20 C LIG 1 5.431 2.145 1.488 0.00 0.00 +0.088 C ATOM 21 C LIG 1 3.460 -2.012 -0.902 0.00 0.00 +0.032 A ENDBRANCH 6 11 BRANCH 5 22 ATOM 22 C LIG 1 0.523 1.348 -0.186 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.640 2.557 0.524 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.671 3.780 -0.150 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.578 3.808 -1.539 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 0.614 5.316 -2.366 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 0.453 2.625 -2.260 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.422 1.401 -1.587 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 30 ATOM 29 C LIG 1 -5.285 -0.408 0.176 0.00 0.00 +0.224 A ATOM 30 C LIG 1 -4.408 -1.350 0.729 0.00 0.00 +0.060 A ATOM 31 C LIG 1 -4.973 -2.375 1.496 0.00 0.00 +0.017 A ATOM 32 C LIG 1 -6.350 -2.416 1.699 0.00 0.00 +0.021 A ATOM 33 C LIG 1 -7.126 -1.425 1.122 0.00 0.00 +0.114 A ATOM 34 N LIG 1 -6.628 -0.422 0.370 0.00 0.00 -0.221 NA BRANCH 29 36 ATOM 35 C LIG 1 -5.720 1.418 -1.232 0.00 0.00 +0.279 C ATOM 36 O LIG 1 -4.742 0.598 -0.603 0.00 0.00 -0.479 OA ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 4