REMARK Name = BDB024995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.324 -0.570 -1.171 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.629 -0.717 0.043 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.264 -1.430 1.179 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.424 -0.612 1.774 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.316 -1.784 2.336 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.968 -2.218 1.811 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.401 -1.070 1.028 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.036 -0.720 1.107 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.046 -1.291 1.864 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.061 -0.632 1.582 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.808 0.387 0.679 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.532 0.328 0.347 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.344 1.063 -0.520 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.697 0.704 -0.600 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.241 -0.348 0.149 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.899 -0.041 -2.193 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.794 1.321 0.141 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.488 2.794 0.477 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.157 3.782 -0.491 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.467 3.220 -1.052 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.248 1.929 -1.843 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.053 1.107 -1.355 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.393 5.103 0.204 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.463 5.573 0.550 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.245 5.768 0.436 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -1.528 6.594 0.881 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.308 -1.039 -2.346 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.569 -1.135 -1.129 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.407 -0.966 2.160 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -3.386 -1.537 1.155 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -4.684 -1.017 1.054 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.589 -1.537 0.126 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -5.222 -2.601 -0.704 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -6.178 -3.151 -1.720 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -3.931 -3.130 -0.599 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -3.025 -2.610 0.328 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 6