REMARK Name = BDB060259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.479 -3.461 -0.522 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -1.763 -2.231 -1.092 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -0.584 -2.321 -1.458 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.401 -1.060 -1.349 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.750 -0.385 -1.745 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.662 -0.468 -0.883 0.00 0.00 +0.170 C ATOM 7 C LIG 1 -3.619 -0.191 0.637 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -3.246 -1.074 1.414 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.096 1.020 1.102 0.00 0.00 -0.286 N ATOM 10 C LIG 1 -4.542 2.176 0.306 0.00 0.00 +0.165 C ATOM 11 C LIG 1 -5.285 3.076 1.298 0.00 0.00 +0.070 C ATOM 12 C LIG 1 -5.566 2.176 2.491 0.00 0.00 +0.186 C ATOM 13 F LIG 1 -5.624 2.906 3.627 0.00 0.00 -0.244 F ATOM 14 C LIG 1 -3.320 2.900 -0.308 0.00 0.00 +0.234 C ATOM 15 O LIG 1 -3.206 3.049 -1.517 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 -2.407 3.373 0.597 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -2.497 3.078 1.565 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -1.089 3.926 0.262 0.00 0.00 +0.159 C ATOM 19 C LIG 1 -0.430 4.217 1.634 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -1.091 4.134 2.677 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 0.866 4.610 1.732 0.00 0.00 -0.300 N ATOM 22 H LIG 1 1.194 4.620 2.700 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 1.933 4.520 0.719 0.00 0.00 +0.187 C ATOM 24 C LIG 1 2.984 3.564 1.307 0.00 0.00 +0.236 C ATOM 25 O LIG 1 3.182 3.529 2.527 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 3.752 2.785 0.503 0.00 0.00 -0.305 N ATOM 27 H LIG 1 4.289 2.104 1.044 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 3.541 2.464 -0.893 0.00 0.00 +0.200 C ATOM 29 C LIG 1 2.606 1.271 -1.052 0.00 0.00 +0.231 C ATOM 30 O LIG 1 1.386 1.465 -1.132 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 3.049 -0.014 -1.088 0.00 0.00 -0.303 N ATOM 32 H LIG 1 2.246 -0.638 -1.131 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 4.323 -0.668 -0.752 0.00 0.00 +0.159 C ATOM 34 C LIG 1 4.524 -0.692 0.778 0.00 0.00 +0.234 C ATOM 35 O LIG 1 4.550 0.364 1.421 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 4.715 -1.861 1.452 0.00 0.00 -0.302 N ATOM 37 H LIG 1 4.752 -1.695 2.453 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 4.555 -3.267 1.050 0.00 0.00 +0.164 C ATOM 39 C LIG 1 3.160 -3.643 0.529 0.00 0.00 +0.090 C ATOM 40 C LIG 1 2.206 -3.992 1.614 0.00 0.00 +0.085 A ATOM 41 N LIG 1 1.980 -3.154 2.670 0.00 0.00 -0.134 NA ATOM 42 N LIG 1 0.995 -3.666 3.397 0.00 0.00 -0.065 NA ATOM 43 N LIG 1 0.574 -4.781 2.775 0.00 0.00 -0.251 N ATOM 44 C LIG 1 -0.596 -5.479 3.254 0.00 0.00 +0.145 C ATOM 45 C LIG 1 -1.472 -6.140 2.182 0.00 0.00 +0.023 C ATOM 46 C LIG 1 -2.360 -5.212 1.341 0.00 0.00 +0.004 C ATOM 47 C LIG 1 1.405 -5.102 1.744 0.00 0.00 +0.133 A ATOM 48 C LIG 1 -4.397 1.213 2.512 0.00 0.00 +0.145 C ATOM 49 C LIG 1 -1.625 -4.091 0.593 0.00 0.00 +0.032 C ENDROOT BRANCH 1 52 ATOM 50 C LIG 1 -3.560 -5.497 -3.560 0.00 0.00 +0.109 C ATOM 51 C LIG 1 -3.739 -4.713 -2.288 0.00 0.00 +0.211 C ATOM 52 N LIG 1 -2.561 -4.390 -1.663 0.00 0.00 -0.304 N ATOM 53 H LIG 1 -1.705 -4.477 -2.199 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 -4.847 -4.369 -1.878 0.00 0.00 -0.276 OA ENDBRANCH 1 52 BRANCH 38 55 ATOM 55 C LIG 1 5.657 -3.740 0.084 0.00 0.00 +0.231 C ATOM 56 O LIG 1 6.372 -2.984 -0.576 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 5.788 -5.094 -0.048 0.00 0.00 -0.328 N ATOM 58 H LIG 1 6.549 -5.420 -0.638 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 5.531 -5.710 0.716 0.00 0.00 +0.145 HD ENDBRANCH 38 55 BRANCH 23 60 ATOM 60 C LIG 1 2.561 5.917 0.512 0.00 0.00 +0.141 C ATOM 61 C LIG 1 3.188 6.095 -0.861 0.00 0.00 +0.040 C BRANCH 60 62 ATOM 62 O LIG 1 1.551 6.936 0.651 0.00 0.00 -0.390 OA ATOM 63 H LIG 1 1.201 6.825 1.548 0.00 0.00 +0.210 HD ENDBRANCH 60 62 ENDBRANCH 23 60 BRANCH 6 64 ATOM 64 C LIG 1 -4.968 -1.191 -1.183 0.00 0.00 +0.152 C BRANCH 64 65 ATOM 65 C LIG 1 -5.327 -1.125 -2.640 0.00 0.00 +0.307 C ATOM 66 O LIG 1 -5.350 -0.083 -3.281 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -5.698 -2.303 -3.171 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -5.619 -3.085 -2.566 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 6 64 BRANCH 18 69 ATOM 69 C LIG 1 -1.147 5.162 -0.644 0.00 0.00 +0.043 C BRANCH 69 70 ATOM 70 C LIG 1 -1.912 6.345 -0.044 0.00 0.00 +0.123 C BRANCH 70 71 ATOM 71 C LIG 1 -1.862 7.548 -0.963 0.00 0.00 +0.305 C ATOM 72 O LIG 1 -1.439 7.549 -2.107 0.00 0.00 -0.251 OA BRANCH 71 73 ATOM 73 O LIG 1 -2.354 8.664 -0.371 0.00 0.00 -0.481 OA ATOM 74 H LIG 1 -2.668 8.514 0.541 0.00 0.00 +0.295 HD ENDBRANCH 71 73 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 18 69 BRANCH 33 75 ATOM 75 C LIG 1 5.592 -0.130 -1.429 0.00 0.00 +0.043 C BRANCH 75 76 ATOM 76 C LIG 1 5.564 -0.154 -2.952 0.00 0.00 +0.123 C BRANCH 76 77 ATOM 77 C LIG 1 5.206 -1.473 -3.606 0.00 0.00 +0.305 C ATOM 78 O LIG 1 4.488 -1.541 -4.595 0.00 0.00 -0.251 OA BRANCH 77 79 ATOM 79 O LIG 1 5.773 -2.572 -3.075 0.00 0.00 -0.481 OA ATOM 80 H LIG 1 6.313 -2.467 -2.260 0.00 0.00 +0.295 HD ENDBRANCH 77 79 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 33 75 TORSDOF 15