56970059 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 16 8 8 8 8 8 7 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 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 17 18 18 19 19 20 20 21 22 23 23 23 2 3 8 15 17 22 16 22 9 16 28 10 11 12 13 12 24 13 25 26 27 16 17 18 29 30 31 19 20 32 21 33 21 34 35 23 36 37 38 2 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 5.5262 6.1254 5.9423 -2.663 -1.0544 -3.3732 -0.3903 3.7907 1.0177 3.0203 3.1748 1.6338 1.7884 -2.7156 5.8133 -1.3261 -3.3387 -3.4238 -4.6701 -4.7552 -5.3785 -2.7587 -1.9853 3.4791 3.755 1.1059 1.3206 -0.7527 6.8902 5.3099 5.4322 -2.95 -5.162 -5.3065 -6.415 -0.9303 -2.0719 -2.3942 0.0655 0.3734 0.8035 -1.3812 0.9377 -2.1641 0.5251 0.2002 0.4157 0.4507 0.0574 0.5584 0.1651 0.8567 -1.6633 0.771 -0.2206 2.0368 -0.1179 2.1397 1.0622 -2.3178 -3.5541 0.558 -0.1445 0.7512 0.0501 0.4148 -1.8155 -1.9491 -2.241 2.8851 -0.9526 3.0587 1.1423 -3.3026 -4.2795 -3.9996 0.009 -1.2824 1.1931 -0.7276 1.761 1.361 -0.4515 -0.126 -0.3419 1.0095 -1.3693 0.9015 -1.4772 0.1345 0.3135 0.5618 -0.4951 0.3611 -0.8982 -0.0421 -0.6716 0.3138 -0.0367 1.9884 -2.2652 1.8245 -2.4517 -1.3965 0.4133 1.2389 -0.5307 0.8485 -1.3903 0.1337 -0.9858 -0.1708 0.7771 -0.9469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03654B4B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.5222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.54 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17345736570098551360 10366900 7 17489869323662297594 11045977 3 18130784577626657032 11315181 36 17632577149718727832 11405975 8 18336548308439783984 11796584 16 18411140221541441598 12236239 1 17749108885224898036 12616971 3 16660644068464449884 12788726 201 17774158977231495089 13167823 11 18260267473470980570 13533116 47 18199746947664290110 13583140 156 18131064970118504890 14386348 63 17632579361484213572 14840074 17 17385724664785524574 15183329 4 18040432162127028278 15375358 24 17918274246858676117 15537594 2 17095520661146277370 15788980 27 18334017185601875276 17844677 252 18340491178991613936 19489759 90 18272647926849279413 200 152 15051730872203239049 20511986 3 17895179026771432080 20645477 70 16630250195344345260 20681677 155 18335136479611575153 21133410 52 15536696155649319990 21424621 283 18127418856644466281 21682296 61 15912502190735315596 220451 1 17967536762072518230 23198884 109 18333449829128111477 23402539 116 18342451513196756885 23557571 272 18272934886541834276 23559900 14 18271515494154865536 300161 21 18335695023129088492 3004659 81 18338234856988796602 4015057 19 17631717383540162513 4073 2 18336545006300757378 4921388 177 18260554454400592491 5104073 3 18202283615425706936 5283173 99 18059290955185867049 5364581 5 18054774346524570040 542803 24 17749109976405242500 559249 180 18260545602204112883 59755656 215 18339645517195284086 59755656 520 18408878517453719655 633830 44 16443353108689649972 7226269 152 18131350770159373169 9709674 26 18057313088834154497 9981440 41 18341336608991955695 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 442.85 14.24 2.4 1.27 14.43 2.54 -0.02 -1.92 1.17 -3.55 -0.46 0.59 -0.09 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 931.413 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.9 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 24 7 27 10 35 12 3 30 13 31 33 36 25 22 20 34 8 15 38 9 21 17 39 37 18 16 5 11 19 6 32 14 26 28 4 29 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.2 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.11 16 0.54 17 0.08 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.66 23 0.06 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.23 5 -0.57 6 -0.57 7 -0.55 8 -0.01 9 0.12 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 7 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 14 17 18 19 20 21 rings 6 8 9 10 11 12 13 rings 23 0 0 0 0 0 0 0 1 2