5073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 25 26 26 27 27 27 28 28 29 29 30 6 25 23 11 12 13 18 20 23 14 20 24 9 10 14 31 11 32 33 12 34 35 36 37 38 39 15 40 41 17 16 42 43 23 24 25 26 19 44 45 21 46 47 22 22 48 49 50 51 27 28 29 52 53 54 55 30 56 30 57 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 9.1912 5.9523 -3.4414 -0.0457 -5.5809 4.5766 -5.9808 2.7915 1.884 2.236 0.4228 0.7618 -1.4587 4.241 -2.2894 -3.7445 5.3374 -6.1085 -7.4615 -6.3969 -8.4041 -7.8599 -4.2236 -4.6495 6.4036 5.575 -4.2881 7.7228 6.8926 7.945 2.7374 2.2161 1.9613 2.3399 2.8171 -0.1104 0.3063 0.6687 0.4057 -1.795 -1.6082 -2.14 -2.0087 -5.3801 -6.1716 -7.3577 -7.8607 -9.4029 -8.5024 -7.9568 -8.4543 4.7692 -3.2127 -4.6913 -4.7206 8.5313 7.0992 -1.7833 1.624 -1.64 1.0186 -0.934 1.7 1.3684 0.2812 0.2594 1.273 0.0153 0.9922 0.8058 0.5438 0.8902 0.6692 -0.3053 -2.2907 -2.534 0.144 -1.4136 -0.1049 -0.745 1.6171 0.4267 -1.581 3.0703 -0.017 -2.06 -1.2906 -0.719 -0.5248 1.2098 2.3036 1.211 0.0665 -1.0019 0.0242 1.7618 1.576 -0.1661 1.8622 0.1567 -3.0122 -2.461 -2.5743 -3.5008 -1.5978 -1.3656 -0.0793 0.7301 -2.1901 3.2609 3.4531 3.6571 0.5857 -3.0462 0.1494 -0.8664 -0.7533 0.3337 -0.1628 -0.6866 0.2111 0.2236 -1.0172 1.2586 -0.6318 1.5608 0.6469 -0.1178 -0.6257 -0.3305 0.0907 -0.3388 0.3033 0.1301 -0.086 0.4478 -0.4347 -0.0177 -0.402 0.6232 0.146 -0.4096 0.6316 0.1243 0.6774 -1.7092 -1.5625 0.8937 2.1871 -1.5834 -0.2356 2.0706 2.2566 1.3525 1.1365 -1.1128 -1.3849 0.0499 -1.4212 1.3945 -0.0219 0.3244 -1.1773 1.5408 0.0585 1.0205 0.1653 1.0906 -0.6713 -0.8047 1.0395 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000013D100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.9551 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17632856455689312180 100830 39 18410854318195038021 10299344 5 18409168818013054243 10595046 47 18334859424251573156 11135926 11 16988557966324480549 11315181 36 18334860524485783501 11386260 185 16298394591153433966 11524674 6 16630526263247322359 11646440 116 16056881329804297312 117089 54 17826520161026513931 11719270 70 17917993850283085334 11991303 11 14634880768089591808 12082328 90 18411698768583445213 12166972 35 18335142007430449836 12236239 1 18260267442963292757 125118 31 9727636111590327690 12539765 74 9583518746335734152 12592606 108 18409167680574928930 12741549 16 16845574232619254729 13673619 4 18059574728544821201 13782708 43 17988354970771998311 13885169 127 18411418380032993656 14118638 360 14924212799242492205 14178184 131 18058166305705721687 14251764 18 18410856568261632718 15131766 46 9006182740085390794 15183329 4 17530681000894781754 15198563 99 15358253776362503190 15352257 5 18412545422691365315 1577012 14 16153697683853841045 1818759 1 18202287987924349670 18608769 82 18342739650411405607 19301679 30 17845378739836626854 19841028 212 18266457591361891418 2026 5 18261952934697831850 21130935 74 18339921511994016114 21150785 3 17312821589239393010 21315759 40 18335708238490523597 21315763 28 18408605863796658596 21781051 124 17988652904327573694 21792938 703 17313677061163385067 21792961 116 17917429787426660053 22956985 138 17342113511692420806 23516275 137 18268449948479281002 23522609 53 18195276431637971897 23559900 14 18267859661712459313 23569917 315 18200603501825367806 23569943 247 17242722092498963138 23576562 1 13407658700110914207 249057 25 18261126161418531381 3004659 81 18408319974321145832 3178227 256 17132114658686468818 3383291 50 16702303473103852743 4073 2 17895481435740575146 4098825 35 18334294236435294961 4107672 100 18187921738952396733 4339292 15 17917419957216814711 439807 62 18411982481111321483 44389302 135 18342171112959461074 45377200 153 17386575790329187923 4625314 4 18334012809373397685 5283156 175 18334296474492901997 5937810 71 12613021766036468167 67123 10 18409449202875284292 9831232 110 18267307535008130654 99344 41 18338234865077831050 999808 66 18114752624589496107 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.45 29.28 2.4 0.94 10.03 0.2 -0.13 16.32 -0.03 -2.4 -0.16 0.46 -0.16 -1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1255.888 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 105 99 63 7 118 108 9 50 42 109 93 20 64 32 103 16 31 77 97 115 119 2 81 35 95 117 53 10 90 65 47 37 52 59 33 39 56 107 57 121 70 88 110 34 98 84 5 83 101 26 92 79 116 3 112 91 60 4 36 38 55 69 68 89 102 13 22 106 71 80 28 120 85 104 86 21 82 67 51 23 27 17 24 44 111 49 45 30 100 74 113 61 12 62 94 72 58 25 48 75 18 19 66 46 87 114 8 29 15 43 41 6 11 14 73 54 40 78 96 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.19 11 0.27 12 0.27 13 0.27 14 0.11 15 0.14 16 -0.12 18 0.3 2 -0.02 20 0.45 22 0.06 23 0.62 24 0.03 25 0.14 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 0.19 4 -0.81 5 -0.42 52 0.15 56 0.15 57 0.15 6 -0.41 7 -0.62 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 cation 1 6 acceptor 5 2 6 14 17 25 rings 6 17 25 26 28 29 30 rings 6 4 8 9 10 11 12 rings 6 5 18 19 20 21 22 rings 6 5 7 16 20 23 24 rings 30 0 0 0 0 0 0 0 1 1