REMARK Name = BDB022258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.436 -2.365 1.033 0.00 0.00 +0.032 A ATOM 2 C LIG 1 0.318 -1.579 0.735 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -0.755 -2.048 -0.051 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -1.890 -1.152 -0.422 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -2.888 -1.706 -1.121 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -2.917 -3.119 -1.555 0.00 0.00 +0.253 A ATOM 7 N LIG 1 -1.822 -3.903 -1.239 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.822 -5.290 -1.676 0.00 0.00 +0.152 C ATOM 9 O LIG 1 -3.900 -3.512 -2.182 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -0.728 -3.386 -0.485 0.00 0.00 +0.054 A ATOM 11 C LIG 1 0.378 -4.190 -0.156 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.452 -3.681 0.582 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 2.561 -1.829 1.688 0.00 0.00 -0.313 N ATOM 14 H LIG 1 3.099 -2.517 2.213 0.00 0.00 +0.152 HD BRANCH 13 20 ATOM 15 C LIG 1 3.395 1.566 0.439 0.00 0.00 +0.129 A ATOM 16 N LIG 1 4.111 2.106 1.449 0.00 0.00 -0.229 NA ATOM 17 C LIG 1 4.330 1.321 2.524 0.00 0.00 +0.149 A ATOM 18 CL LIG 1 5.245 2.122 3.745 0.00 0.00 -0.061 Cl ATOM 19 C LIG 1 3.868 0.017 2.658 0.00 0.00 +0.110 A ATOM 20 C LIG 1 3.121 -0.531 1.601 0.00 0.00 +0.054 A ATOM 21 C LIG 1 2.885 0.275 0.476 0.00 0.00 +0.057 A BRANCH 15 25 ATOM 22 C LIG 1 1.651 3.207 -2.498 0.00 0.00 +0.128 C ATOM 23 N LIG 1 1.959 2.343 -1.385 0.00 0.00 -0.313 N ATOM 24 H LIG 1 1.169 2.031 -0.828 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 3.204 2.416 -0.779 0.00 0.00 +0.262 C ATOM 26 O LIG 1 4.112 3.131 -1.189 0.00 0.00 -0.269 OA ENDBRANCH 15 25 BRANCH 19 27 ATOM 27 C LIG 1 4.139 -0.741 3.838 0.00 0.00 +0.104 C ATOM 28 N LIG 1 4.348 -1.404 4.768 0.00 0.00 -0.191 NA ENDBRANCH 19 27 ENDBRANCH 13 20 ENDBRANCH 1 13 BRANCH 4 29 ATOM 29 N LIG 1 -1.802 0.180 -0.027 0.00 0.00 -0.336 N ATOM 30 H LIG 1 -0.837 0.507 -0.019 0.00 0.00 +0.147 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.668 1.344 -0.271 0.00 0.00 +0.050 C ATOM 32 C LIG 1 -4.097 1.120 0.237 0.00 0.00 +0.033 C ATOM 33 C LIG 1 -2.648 1.711 -1.760 0.00 0.00 +0.033 C BRANCH 31 34 ATOM 34 C LIG 1 -2.060 2.522 0.558 0.00 0.00 +0.184 C BRANCH 34 35 ATOM 35 O LIG 1 -0.658 2.696 0.259 0.00 0.00 -0.381 OA ATOM 36 C LIG 1 -0.130 3.793 1.008 0.00 0.00 +0.194 C ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 8