REMARK Name = BDB008319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.224 0.684 2.799 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.019 1.004 2.020 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.123 1.352 2.972 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.400 0.243 3.999 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.915 -0.120 4.716 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.058 -0.433 3.745 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.860 0.546 0.111 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.038 0.636 0.870 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.901 0.765 2.264 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.643 0.777 2.873 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.461 0.667 2.128 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.597 0.579 0.735 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.458 0.617 0.297 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -7.890 1.971 -0.143 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -7.771 2.213 -1.607 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -8.229 3.611 -2.044 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -8.388 1.138 -2.555 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -8.128 -0.231 -2.038 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -8.241 -1.503 -2.663 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -7.867 -2.458 -1.713 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -7.853 -3.831 -1.986 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -8.240 -4.241 -3.266 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -8.618 -3.313 -4.234 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.543 -1.779 -0.554 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.234 -2.214 0.303 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -8.624 -1.942 -3.947 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -7.704 -0.433 -0.744 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -9.111 2.442 0.538 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -10.472 1.783 0.269 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -10.451 0.463 0.563 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -10.834 1.907 -1.027 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -4.107 -0.420 -1.906 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -4.978 0.495 -1.254 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 1.067 -1.025 3.409 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.331 -0.895 2.703 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.399 -0.082 3.299 0.00 0.00 +0.110 C ATOM 37 C LIG 1 4.369 0.576 2.274 0.00 0.00 +0.125 C ATOM 38 N LIG 1 4.765 -0.401 1.246 0.00 0.00 -0.318 N ATOM 39 C LIG 1 5.984 -0.171 0.617 0.00 0.00 +0.075 A ATOM 40 C LIG 1 6.834 0.881 1.033 0.00 0.00 +0.142 A ATOM 41 O LIG 1 6.519 1.735 2.069 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 8.051 1.143 0.397 0.00 0.00 +0.063 A ATOM 43 C LIG 1 8.492 0.317 -0.642 0.00 0.00 +0.075 A ATOM 44 C LIG 1 7.681 -0.747 -1.034 0.00 0.00 +0.137 A ATOM 45 F LIG 1 8.072 -1.596 -1.999 0.00 0.00 -0.205 F ATOM 46 C LIG 1 6.445 -0.984 -0.424 0.00 0.00 +0.066 A ATOM 47 C LIG 1 3.680 -1.164 0.606 0.00 0.00 +0.121 C ATOM 48 C LIG 1 5.608 1.121 2.991 0.00 0.00 +0.252 C ATOM 49 C LIG 1 2.293 -0.873 1.243 0.00 0.00 +0.103 C BRANCH 43 50 ATOM 50 C LIG 1 9.823 0.588 -1.247 0.00 0.00 +0.248 C ATOM 51 N LIG 1 10.264 -0.253 -2.245 0.00 0.00 -0.300 N ATOM 52 H LIG 1 9.639 -0.955 -2.635 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 10.504 1.529 -0.843 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 11.589 -0.116 -2.823 0.00 0.00 +0.160 C ATOM 55 C LIG 1 11.648 -0.779 -4.203 0.00 0.00 +0.240 C ATOM 56 O LIG 1 10.666 -0.956 -4.928 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 12.902 -1.129 -4.650 0.00 0.00 -0.255 N ATOM 58 H LIG 1 12.942 -1.555 -5.566 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 14.059 -1.200 -3.917 0.00 0.00 +0.219 C ATOM 60 O LIG 1 15.076 -1.690 -4.396 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.020 -0.602 -2.534 0.00 0.00 +0.098 C ATOM 62 C LIG 1 12.642 -0.741 -1.910 0.00 0.00 +0.041 C ENDBRANCH 51 54 ENDBRANCH 43 50 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9