REMARK Name = BDB041610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.232 0.216 2.384 0.00 0.00 +0.013 A ATOM 2 C LIG 1 -0.972 0.033 1.835 0.00 0.00 -0.004 A ATOM 3 C LIG 1 0.372 0.382 2.378 0.00 0.00 +0.151 C ATOM 4 N LIG 1 1.294 -0.030 1.326 0.00 0.00 -0.263 N ATOM 5 C LIG 1 0.606 -0.605 0.254 0.00 0.00 +0.251 C ATOM 6 O LIG 1 1.005 -1.079 -0.793 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.824 -0.559 0.586 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.894 -1.004 -0.169 0.00 0.00 +0.018 A ATOM 9 C LIG 1 -3.179 -0.848 0.365 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -3.332 -0.246 1.642 0.00 0.00 +0.020 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 2.701 0.146 1.438 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.581 -0.200 0.399 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.989 -0.046 0.479 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.484 0.484 1.684 0.00 0.00 +0.005 A ATOM 15 C LIG 1 4.637 0.844 2.730 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.259 0.679 2.606 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.936 -0.465 -0.764 0.00 0.00 +0.056 C ATOM 18 C LIG 1 7.474 -0.690 -0.528 0.00 0.00 +0.022 C ATOM 19 C LIG 1 7.159 -2.181 -0.261 0.00 0.00 -0.012 C ATOM 20 C LIG 1 8.186 -3.186 -0.741 0.00 0.00 +0.007 C ATOM 21 C LIG 1 5.905 -1.994 -1.148 0.00 0.00 +0.022 C BRANCH 17 22 ATOM 22 C LIG 1 5.685 0.492 -2.003 0.00 0.00 +0.144 A ATOM 23 N LIG 1 5.780 1.857 -2.036 0.00 0.00 -0.320 N ATOM 24 C LIG 1 6.123 2.747 -0.963 0.00 0.00 +0.151 C ATOM 25 C LIG 1 5.492 2.225 -3.314 0.00 0.00 +0.224 A ATOM 26 N LIG 1 5.249 1.156 -4.034 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 5.368 0.064 -3.208 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 13 17 ENDBRANCH 4 11 BRANCH 1 29 ATOM 28 C LIG 1 -3.818 2.084 3.689 0.00 0.00 +0.090 C ATOM 29 S LIG 1 -2.412 0.975 3.986 0.00 0.00 -0.128 S ENDBRANCH 1 29 BRANCH 9 30 ATOM 30 C LIG 1 -4.405 -1.331 -0.428 0.00 0.00 +0.112 C BRANCH 30 31 ATOM 31 N LIG 1 -5.403 -0.229 -0.568 0.00 0.00 -0.293 NA ATOM 32 C LIG 1 -6.669 -0.631 -1.186 0.00 0.00 +0.088 C ATOM 33 C LIG 1 -7.728 0.488 -1.052 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -8.443 0.429 0.301 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -7.132 1.889 -1.267 0.00 0.00 +0.006 C ATOM 36 C LIG 1 -5.828 1.803 -2.041 0.00 0.00 +0.016 C ATOM 37 C LIG 1 -4.813 0.917 -1.306 0.00 0.00 +0.085 C ENDBRANCH 30 31 BRANCH 30 38 ATOM 38 C LIG 1 -4.932 -2.628 0.258 0.00 0.00 +0.179 C BRANCH 38 39 ATOM 39 O LIG 1 -3.950 -3.669 0.212 0.00 0.00 -0.393 OA ATOM 40 H LIG 1 -4.294 -4.408 0.743 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 9 30 TORSDOF 8