REMARK Name = BDB063257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.932 -2.040 0.965 0.00 0.00 +0.255 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.803 -3.282 0.674 0.00 0.00 +0.239 C ATOM 3 N LIG 1 -3.860 -3.139 -0.183 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -4.411 -3.992 -0.256 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.568 -4.397 1.137 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.578 -1.910 -0.560 0.00 0.00 +0.164 C BRANCH 6 7 ATOM 7 C LIG 1 -6.004 -2.106 0.027 0.00 0.00 +0.237 C ATOM 8 N LIG 1 -6.709 -1.017 0.482 0.00 0.00 -0.286 N ATOM 9 C LIG 1 -8.109 -1.179 0.886 0.00 0.00 +0.164 C ATOM 10 C LIG 1 -8.491 0.144 1.563 0.00 0.00 +0.065 C ATOM 11 C LIG 1 -7.150 0.772 1.922 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -6.222 0.318 0.795 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -6.510 -3.235 0.060 0.00 0.00 -0.274 OA BRANCH 9 14 ATOM 14 C LIG 1 -9.029 -1.410 -0.329 0.00 0.00 +0.234 C ATOM 15 N LIG 1 -10.253 -1.954 -0.002 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -10.496 -2.091 0.968 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -8.725 -1.070 -1.471 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 -11.299 -2.123 -0.986 0.00 0.00 +0.139 C BRANCH 18 19 ATOM 19 C LIG 1 -12.259 -0.961 -0.941 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -11.991 0.203 -1.673 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -12.859 1.297 -1.615 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -14.010 1.250 -0.819 0.00 0.00 -0.010 A ATOM 23 C LIG 1 -14.274 0.088 -0.081 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -13.406 -1.007 -0.138 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 -14.902 2.406 -0.749 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -14.643 3.721 -0.384 0.00 0.00 +0.053 A ATOM 27 C LIG 1 -13.342 4.284 0.071 0.00 0.00 +0.067 C ATOM 28 N LIG 1 -15.733 4.577 -0.454 0.00 0.00 -0.252 NA ATOM 29 C LIG 1 -16.790 3.913 -0.863 0.00 0.00 +0.156 A ATOM 30 S LIG 1 -16.559 2.249 -1.186 0.00 0.00 -0.075 S ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 9 14 BRANCH 11 31 ATOM 31 O LIG 1 -6.708 0.262 3.179 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 -6.434 -0.664 3.062 0.00 0.00 +0.210 HD ENDBRANCH 11 31 ENDBRANCH 6 7 BRANCH 6 33 ATOM 33 C LIG 1 -4.569 -1.689 -2.108 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -5.215 -0.339 -2.470 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -3.115 -1.650 -2.627 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -5.317 -2.805 -2.862 0.00 0.00 +0.013 C ENDBRANCH 6 33 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 O LIG 1 -0.709 -2.120 1.671 0.00 0.00 -0.368 OA BRANCH 37 38 ATOM 38 C LIG 1 0.173 -3.188 1.305 0.00 0.00 +0.188 C BRANCH 38 39 ATOM 39 C LIG 1 0.558 -3.251 -0.178 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 O LIG 1 1.650 -2.396 -0.526 0.00 0.00 -0.376 OA BRANCH 40 41 ATOM 41 C LIG 1 1.377 -1.000 -0.399 0.00 0.00 +0.175 C BRANCH 41 42 ATOM 42 C LIG 1 2.539 -0.197 -1.018 0.00 0.00 +0.112 C BRANCH 42 46 ATOM 43 N LIG 1 6.148 1.451 0.519 0.00 0.00 -0.296 NA ATOM 44 C LIG 1 6.231 0.208 -0.277 0.00 0.00 +0.100 C ATOM 45 C LIG 1 4.961 -0.033 -1.117 0.00 0.00 +0.100 C ATOM 46 N LIG 1 3.795 -0.312 -0.261 0.00 0.00 -0.298 NA ATOM 47 C LIG 1 3.822 0.488 0.979 0.00 0.00 +0.100 C ATOM 48 C LIG 1 4.755 1.724 0.931 0.00 0.00 +0.100 C BRANCH 43 49 ATOM 49 C LIG 1 7.055 1.410 1.683 0.00 0.00 +0.127 C BRANCH 49 51 ATOM 50 C LIG 1 9.229 0.084 1.495 0.00 0.00 +0.129 A ATOM 51 C LIG 1 8.527 1.295 1.317 0.00 0.00 +0.050 A ATOM 52 C LIG 1 9.213 2.396 0.773 0.00 0.00 +0.129 A ATOM 53 C LIG 1 10.562 2.312 0.428 0.00 0.00 +0.054 A ATOM 54 C LIG 1 11.248 1.109 0.597 0.00 0.00 -0.009 A ATOM 55 C LIG 1 10.580 0.000 1.134 0.00 0.00 +0.054 A BRANCH 54 56 ATOM 56 C LIG 1 12.674 1.007 0.228 0.00 0.00 +0.007 A ATOM 57 C LIG 1 13.815 1.452 1.056 0.00 0.00 -0.001 A ATOM 58 C LIG 1 15.118 1.287 0.583 0.00 0.00 +0.065 A ATOM 59 C LIG 1 16.180 1.702 1.372 0.00 0.00 +0.124 A ATOM 60 N LIG 1 16.027 2.268 2.594 0.00 0.00 -0.262 NA ATOM 61 C LIG 1 14.760 2.421 3.036 0.00 0.00 +0.111 A ATOM 62 C LIG 1 15.365 0.676 -0.739 0.00 0.00 +0.260 A ATOM 63 O LIG 1 16.518 0.542 -1.139 0.00 0.00 -0.267 OA ATOM 64 N LIG 1 14.232 0.284 -1.456 0.00 0.00 -0.317 N ATOM 65 C LIG 1 14.398 -0.326 -2.768 0.00 0.00 +0.152 C ATOM 66 C LIG 1 13.639 2.034 2.316 0.00 0.00 +0.029 A ATOM 67 C LIG 1 12.947 0.456 -0.969 0.00 0.00 +0.098 A ENDBRANCH 54 56 BRANCH 50 69 ATOM 68 C LIG 1 9.145 -2.226 2.114 0.00 0.00 +0.277 C ATOM 69 O LIG 1 8.514 -0.955 2.033 0.00 0.00 -0.495 OA ENDBRANCH 50 69 BRANCH 52 70 ATOM 70 O LIG 1 8.575 3.605 0.646 0.00 0.00 -0.495 OA ATOM 71 C LIG 1 8.252 3.858 -0.722 0.00 0.00 +0.277 C ENDBRANCH 52 70 ENDBRANCH 49 51 ENDBRANCH 43 49 ENDBRANCH 42 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 21