REMARK Name = BDB020428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.375 0.225 0.218 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -1.520 0.462 -0.547 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -2.690 -0.192 -1.130 0.00 0.00 +0.150 C ATOM 4 N LIG 1 -3.423 0.984 -1.703 0.00 0.00 -0.270 N ATOM 5 C LIG 1 -2.679 2.291 -1.583 0.00 0.00 +0.075 C ATOM 6 C LIG 1 -3.473 3.333 -0.790 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -2.224 2.827 -2.942 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -4.628 0.903 -2.363 0.00 0.00 +0.304 C ATOM 9 N LIG 1 -5.225 -0.329 -2.324 0.00 0.00 -0.291 N ATOM 10 H LIG 1 -5.090 -0.840 -1.468 0.00 0.00 +0.151 HD ATOM 11 O LIG 1 -5.144 1.858 -2.938 0.00 0.00 -0.253 OA ATOM 12 C LIG 1 -1.528 1.798 -0.800 0.00 0.00 +0.066 A ATOM 13 N LIG 1 -0.434 2.322 -0.218 0.00 0.00 -0.277 N ATOM 14 H LIG 1 -0.108 3.282 -0.193 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 0.287 1.374 0.425 0.00 0.00 -0.158 NA ENDROOT BRANCH 1 16 ATOM 16 N LIG 1 -0.039 -1.001 0.670 0.00 0.00 -0.324 N ATOM 17 H LIG 1 -0.712 -1.753 0.577 0.00 0.00 +0.148 HD BRANCH 16 20 ATOM 18 C LIG 1 3.356 -1.025 2.442 0.00 0.00 +0.075 C ATOM 19 C LIG 1 2.381 -0.880 1.271 0.00 0.00 +0.044 C ATOM 20 C LIG 1 0.958 -1.240 1.716 0.00 0.00 +0.074 C ATOM 21 C LIG 1 0.545 -0.631 3.068 0.00 0.00 +0.022 C ATOM 22 C LIG 1 1.540 0.402 3.582 0.00 0.00 +0.004 C ATOM 23 C LIG 1 2.961 -0.152 3.650 0.00 0.00 +0.022 C BRANCH 18 25 ATOM 24 C LIG 1 5.813 -1.187 2.722 0.00 0.00 +0.244 C ATOM 25 N LIG 1 4.719 -0.728 2.017 0.00 0.00 -0.308 N ATOM 26 H LIG 1 4.843 -0.080 1.253 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 5.726 -1.979 3.655 0.00 0.00 -0.270 OA BRANCH 24 31 ATOM 28 C LIG 1 9.735 0.185 1.575 0.00 0.00 +0.034 A ATOM 29 C LIG 1 8.614 0.967 1.286 0.00 0.00 +0.024 A ATOM 30 C LIG 1 7.329 0.537 1.645 0.00 0.00 +0.015 A ATOM 31 C LIG 1 7.152 -0.689 2.294 0.00 0.00 +0.037 A ATOM 32 C LIG 1 8.274 -1.465 2.602 0.00 0.00 +0.015 A ATOM 33 C LIG 1 9.553 -1.032 2.243 0.00 0.00 +0.024 A BRANCH 28 35 ATOM 34 C LIG 1 11.470 1.667 0.563 0.00 0.00 +0.241 C ATOM 35 N LIG 1 11.057 0.550 1.251 0.00 0.00 -0.282 N ATOM 36 H LIG 1 11.774 -0.109 1.517 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 10.769 2.527 0.042 0.00 0.00 -0.271 OA BRANCH 34 39 ATOM 38 C LIG 1 13.846 1.383 1.321 0.00 0.00 +0.013 C ATOM 39 C LIG 1 12.950 1.764 0.402 0.00 0.00 +0.060 C ENDBRANCH 34 39 ENDBRANCH 28 35 ENDBRANCH 24 31 ENDBRANCH 18 25 ENDBRANCH 16 20 ENDBRANCH 1 16 BRANCH 9 40 ATOM 40 C LIG 1 -6.566 -0.505 -2.870 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 C LIG 1 -6.822 -1.976 -3.180 0.00 0.00 -0.026 A ATOM 42 C LIG 1 -6.792 -2.963 -2.181 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -7.051 -4.300 -2.486 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.345 -4.673 -3.797 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.372 -3.709 -4.803 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -7.108 -2.371 -4.499 0.00 0.00 +0.005 A ENDBRANCH 40 41 BRANCH 40 47 ATOM 47 C LIG 1 -7.680 0.120 -1.966 0.00 0.00 +0.111 C BRANCH 47 48 ATOM 48 N LIG 1 -7.633 -0.288 -0.532 0.00 0.00 -0.306 NA ATOM 49 C LIG 1 -8.990 -0.543 -0.036 0.00 0.00 +0.104 C ATOM 50 C LIG 1 -7.007 0.748 0.297 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 9 40 TORSDOF 10