REMARK Name = BDB052356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.624 -0.072 -1.498 0.00 0.00 +0.159 C ATOM 2 C LIG 1 3.958 1.127 -2.432 0.00 0.00 +0.237 C ATOM 3 O LIG 1 3.722 0.999 -3.642 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 4.347 2.366 -1.951 0.00 0.00 -0.288 N ATOM 5 C LIG 1 4.848 2.708 -0.621 0.00 0.00 +0.162 C ATOM 6 C LIG 1 5.668 3.990 -0.811 0.00 0.00 +0.033 C ATOM 7 C LIG 1 5.152 4.592 -2.111 0.00 0.00 +0.021 C ATOM 8 C LIG 1 3.696 2.843 0.400 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.451 1.943 1.209 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 2.921 3.971 0.291 0.00 0.00 -0.302 N ATOM 11 H LIG 1 2.967 4.461 -0.598 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 1.602 4.087 0.938 0.00 0.00 +0.163 C ATOM 13 C LIG 1 0.641 4.205 -0.255 0.00 0.00 +0.234 C ATOM 14 O LIG 1 0.932 4.922 -1.220 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -0.520 3.502 -0.300 0.00 0.00 -0.314 N ATOM 16 H LIG 1 -1.073 3.737 -1.118 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -1.169 2.724 0.742 0.00 0.00 +0.104 C ATOM 18 C LIG 1 -2.236 1.834 0.119 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -3.064 1.065 1.152 0.00 0.00 +0.033 C ATOM 20 C LIG 1 -4.086 0.144 0.473 0.00 0.00 +0.159 C ATOM 21 C LIG 1 -4.946 -0.599 1.514 0.00 0.00 +0.237 C ATOM 22 O LIG 1 -5.857 0.006 2.091 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 -4.710 -1.934 1.748 0.00 0.00 -0.288 N ATOM 24 C LIG 1 -3.586 -2.754 1.271 0.00 0.00 +0.162 C ATOM 25 C LIG 1 -3.703 -4.045 2.088 0.00 0.00 +0.033 C ATOM 26 C LIG 1 -5.190 -4.130 2.415 0.00 0.00 +0.021 C ATOM 27 C LIG 1 -3.665 -3.040 -0.245 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -4.722 -3.002 -0.875 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -2.503 -3.271 -0.946 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -2.769 -3.378 -1.921 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -1.448 -4.208 -0.517 0.00 0.00 +0.163 C ATOM 32 C LIG 1 -0.660 -3.721 0.713 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -0.572 -4.429 1.722 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 -0.053 -2.507 0.763 0.00 0.00 -0.314 N ATOM 35 H LIG 1 0.418 -2.373 1.652 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 0.186 -1.493 -0.254 0.00 0.00 +0.104 C ATOM 37 C LIG 1 1.686 -1.412 -0.533 0.00 0.00 +0.021 C ATOM 38 C LIG 1 -5.567 -2.681 2.649 0.00 0.00 +0.109 C ATOM 39 C LIG 1 4.731 3.381 -2.922 0.00 0.00 +0.109 C ATOM 40 C LIG 1 2.095 -0.133 -1.273 0.00 0.00 +0.033 C ENDROOT BRANCH 1 42 ATOM 41 C LIG 1 5.515 -0.843 -0.077 0.00 0.00 +0.230 C ATOM 42 N LIG 1 4.317 -0.178 -0.221 0.00 0.00 -0.303 N ATOM 43 H LIG 1 3.925 0.314 0.581 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 6.164 -1.264 -1.032 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 C LIG 1 5.984 -1.003 1.392 0.00 0.00 +0.137 C ATOM 46 C LIG 1 6.987 0.104 1.709 0.00 0.00 +0.034 C BRANCH 45 48 ATOM 47 C LIG 1 7.034 -2.659 2.870 0.00 0.00 +0.101 C ATOM 48 N LIG 1 6.520 -2.370 1.544 0.00 0.00 -0.309 NA ATOM 49 H LIG 1 7.246 -2.509 0.836 0.00 0.00 +0.122 HD ENDBRANCH 45 48 ENDBRANCH 41 45 ENDBRANCH 1 42 BRANCH 20 50 ATOM 50 N LIG 1 -5.042 0.903 -0.330 0.00 0.00 -0.303 N ATOM 51 H LIG 1 -5.886 1.203 0.148 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 -4.975 0.939 -1.712 0.00 0.00 +0.230 C ATOM 53 O LIG 1 -4.016 0.468 -2.322 0.00 0.00 -0.274 OA BRANCH 52 54 ATOM 54 C LIG 1 -6.198 1.632 -2.366 0.00 0.00 +0.137 C ATOM 55 C LIG 1 -7.457 0.779 -2.210 0.00 0.00 +0.034 C BRANCH 54 56 ATOM 56 N LIG 1 -5.936 2.068 -3.756 0.00 0.00 -0.309 NA ATOM 57 H LIG 1 -6.670 2.713 -4.045 0.00 0.00 +0.122 HD ATOM 58 C LIG 1 -5.874 0.982 -4.729 0.00 0.00 +0.101 C ENDBRANCH 54 56 ENDBRANCH 52 54 ENDBRANCH 20 50 BRANCH 12 59 ATOM 59 C LIG 1 1.557 5.355 1.798 0.00 0.00 +0.067 C BRANCH 59 60 ATOM 60 C LIG 1 0.281 5.502 2.589 0.00 0.00 -0.045 A ATOM 61 C LIG 1 0.118 4.840 3.813 0.00 0.00 +0.004 A ATOM 62 C LIG 1 -1.075 4.963 4.527 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -2.115 5.747 4.027 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -1.962 6.406 2.809 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -0.771 6.286 2.093 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 12 59 BRANCH 31 66 ATOM 66 C LIG 1 -0.502 -4.554 -1.683 0.00 0.00 +0.067 C BRANCH 66 67 ATOM 67 C LIG 1 0.240 -5.852 -1.471 0.00 0.00 -0.045 A ATOM 68 C LIG 1 1.544 -5.856 -0.959 0.00 0.00 +0.004 A ATOM 69 C LIG 1 2.215 -7.062 -0.751 0.00 0.00 +0.000 A ATOM 70 C LIG 1 1.593 -8.272 -1.051 0.00 0.00 +0.000 A ATOM 71 C LIG 1 0.295 -8.280 -1.555 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -0.379 -7.075 -1.766 0.00 0.00 +0.004 A ENDBRANCH 66 67 ENDBRANCH 31 66 TORSDOF 10