REMARK Name = BDB013762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.725 0.027 -0.442 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.046 1.191 -0.395 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.440 1.103 -0.399 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.075 -0.146 -0.481 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.290 -1.309 -0.517 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.104 -1.225 -0.503 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -2.902 -0.728 0.305 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.365 -1.400 0.837 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.201 0.144 -0.499 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.714 0.987 -1.224 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.749 -0.181 -0.601 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.561 -0.336 0.079 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.466 -1.323 1.147 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -4.967 -1.489 1.411 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.311 -1.023 0.110 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.238 0.118 -0.332 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -8.733 -0.879 -0.317 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.172 -0.848 2.432 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.429 -1.865 3.328 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.189 -2.819 3.099 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -7.421 0.330 2.675 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.043 -1.618 4.625 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.777 -2.859 5.111 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -8.657 -3.321 6.436 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -9.350 -4.476 6.835 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.187 -5.147 5.945 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.345 -4.670 4.648 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.773 -2.623 7.439 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -7.463 -1.182 7.045 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -9.653 -3.530 4.237 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -6.964 -1.133 5.608 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.858 0.902 -1.707 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -8.200 -0.552 -3.673 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -8.736 0.316 -2.729 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.661 0.069 -2.398 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -6.990 -0.731 -3.786 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -9.278 -1.269 -4.522 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -9.764 -2.500 -3.756 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -8.463 -0.544 -6.699 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -8.772 -1.685 -5.846 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -9.468 -2.268 -6.309 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.400 2.270 -1.184 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -7.385 2.919 -0.225 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -8.595 3.231 -2.378 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.746 2.133 -0.443 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 3.584 -0.246 -0.511 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.235 0.474 -1.615 0.00 0.00 -0.289 N ATOM 48 C LIG 1 5.505 1.050 -1.458 0.00 0.00 +0.237 C ATOM 49 O LIG 1 6.194 1.389 -2.427 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 6.037 1.354 -0.031 0.00 0.00 +0.167 C ATOM 51 N LIG 1 7.522 1.351 -0.064 0.00 0.00 -0.284 N ATOM 52 C LIG 1 8.137 0.115 -0.192 0.00 0.00 +0.237 C ATOM 53 O LIG 1 7.457 -0.925 -0.186 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 8.194 2.632 0.138 0.00 0.00 +0.144 C ATOM 55 C LIG 1 7.619 3.339 1.339 0.00 0.00 -0.027 A ATOM 56 C LIG 1 6.221 3.362 1.488 0.00 0.00 -0.040 A ATOM 57 C LIG 1 5.642 4.049 2.558 0.00 0.00 +0.004 A ATOM 58 C LIG 1 6.455 4.688 3.493 0.00 0.00 +0.000 A ATOM 59 C LIG 1 7.844 4.657 3.354 0.00 0.00 +0.000 A ATOM 60 C LIG 1 8.427 3.991 2.275 0.00 0.00 +0.005 A ATOM 61 C LIG 1 5.398 2.681 0.428 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 9.674 0.005 -0.400 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 10.036 -1.276 0.227 0.00 0.00 -0.302 N ATOM 64 H LIG 1 9.389 -2.037 0.041 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 10.854 -1.354 1.332 0.00 0.00 +0.230 C ATOM 66 O LIG 1 11.484 -0.382 1.753 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 10.999 -2.776 1.939 0.00 0.00 +0.137 C ATOM 68 C LIG 1 9.653 -3.426 2.267 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 11.937 -2.757 3.091 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 12.706 -2.134 2.828 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 11.358 -2.230 4.322 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 10.124 0.042 -1.896 0.00 0.00 -0.011 C ATOM 73 C LIG 1 9.413 -1.030 -2.745 0.00 0.00 +0.013 C ATOM 74 C LIG 1 11.648 -0.205 -1.986 0.00 0.00 +0.013 C ATOM 75 C LIG 1 9.852 1.420 -2.523 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.791 0.119 -2.991 0.00 0.00 +0.104 C ATOM 77 C LIG 1 4.729 -0.877 -3.694 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 3.414 1.339 -3.833 0.00 0.00 -0.027 A ATOM 79 C LIG 1 4.340 2.019 -4.642 0.00 0.00 +0.008 A ATOM 80 C LIG 1 3.962 3.140 -5.386 0.00 0.00 +0.038 A ATOM 81 C LIG 1 2.651 3.588 -5.335 0.00 0.00 +0.123 A ATOM 82 F LIG 1 2.290 4.664 -6.046 0.00 0.00 -0.205 F ATOM 83 C LIG 1 1.708 2.932 -4.555 0.00 0.00 +0.038 A ATOM 84 C LIG 1 2.088 1.812 -3.812 0.00 0.00 +0.008 A ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19