REMARK Name = BDB054699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.565 0.754 -1.946 0.00 0.00 +0.116 A ATOM 2 C LIG 1 0.256 1.021 -1.520 0.00 0.00 +0.140 A ATOM 3 N LIG 1 -0.700 1.409 -2.390 0.00 0.00 -0.220 NA ATOM 4 C LIG 1 -0.351 1.532 -3.674 0.00 0.00 +0.225 A ATOM 5 N LIG 1 0.862 1.309 -4.178 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 1.813 0.935 -3.311 0.00 0.00 +0.134 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.462 -0.183 -0.073 0.00 0.00 +0.097 A ATOM 8 N LIG 1 3.942 0.450 -1.186 0.00 0.00 -0.212 NA ATOM 9 C LIG 1 2.632 0.322 -1.051 0.00 0.00 +0.234 A ATOM 10 O LIG 1 2.259 -0.391 0.063 0.00 0.00 -0.443 OA ATOM 11 C LIG 1 3.432 -0.701 0.677 0.00 0.00 +0.222 A BRANCH 7 12 ATOM 12 C LIG 1 5.925 -0.264 0.173 0.00 0.00 +0.163 C BRANCH 12 14 ATOM 13 C LIG 1 6.474 -2.631 -0.128 0.00 0.00 +0.237 C ATOM 14 N LIG 1 6.471 -1.349 -0.606 0.00 0.00 -0.306 N ATOM 15 H LIG 1 6.595 -1.193 -1.596 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 6.077 -2.949 0.986 0.00 0.00 -0.271 OA BRANCH 13 18 ATOM 17 C LIG 1 7.816 -3.463 -2.068 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.931 -3.669 -1.084 0.00 0.00 +0.059 C ENDBRANCH 13 18 ENDBRANCH 12 14 ENDBRANCH 7 12 ENDBRANCH 1 9 BRANCH 6 19 ATOM 19 N LIG 1 3.074 0.680 -3.886 0.00 0.00 -0.342 N ATOM 20 H LIG 1 3.781 1.184 -3.348 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 3.300 -0.305 -3.769 0.00 0.00 +0.144 HD ENDBRANCH 6 19 BRANCH 2 22 ATOM 22 N LIG 1 -0.071 0.939 -0.142 0.00 0.00 -0.299 N ATOM 23 H LIG 1 0.384 0.132 0.281 0.00 0.00 +0.154 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.246 1.314 0.543 0.00 0.00 +0.034 A ATOM 25 C LIG 1 -1.518 0.725 1.788 0.00 0.00 +0.047 A ATOM 26 C LIG 1 -2.650 1.085 2.525 0.00 0.00 +0.084 A ATOM 27 CL LIG 1 -2.926 0.299 4.037 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 -3.535 2.045 2.029 0.00 0.00 +0.139 A ATOM 29 C LIG 1 -3.244 2.684 0.824 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -2.110 2.317 0.091 0.00 0.00 +0.027 A BRANCH 28 31 ATOM 31 O LIG 1 -4.628 2.406 2.768 0.00 0.00 -0.484 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.883 2.154 2.114 0.00 0.00 +0.284 C BRANCH 32 33 ATOM 33 C LIG 1 -6.361 0.731 2.312 0.00 0.00 +0.078 A ATOM 34 N LIG 1 -7.176 0.484 3.370 0.00 0.00 -0.256 NA ATOM 35 C LIG 1 -7.575 -0.791 3.565 0.00 0.00 +0.111 A ATOM 36 C LIG 1 -7.215 -1.845 2.744 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -6.391 -1.579 1.658 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -5.955 -0.276 1.435 0.00 0.00 +0.027 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 22 24 ENDBRANCH 2 22 TORSDOF 10