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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 3.9608 0.2017 -6.1196 1.856 0.6202 -1.5381 0.1219 1.4008 -0.8564 -0.4704 0.4924 0.9039 -0.4618 0.396 1.3011 -2.2331 3.5522 3.1522 -2.6308 0.9633 3.2275 5.0681 4.5497 5.5645 -3.1857 1.3845 -1.5291 -3.9266 -4.4846 -4.8492 -6.4314 2.2189 1.2033 -0.6161 -1.4652 -0.4238 1.0508 1.166 1.3455 -0.1334 1.4174 2.3117 3.0888 0.5287 1.9918 2.8948 2.444 5.6055 5.302 4.7376 4.571 5.5608 6.5816 -2.9283 0.8511 1.5088 2.3783 -2.202 -0.5303 -1.8599 -4.1589 -5.2096 0.2479 -7.4815 -6.3428 -5.8415 0.4665 -1.0193 -0.9303 -0.3018 4.3478 -1.7685 1.5205 1.042 0.3552 2.7341 1.9664 -1.4194 -0.9407 3.9929 3.267 0.2875 -1.8395 -0.4567 -1.0491 -1.9046 -2.0745 -2.0189 -1.8619 -2.4513 1.2186 5.5908 -3.2062 -1.4884 0.7936 -0.5405 -2.3111 1.7586 0.9948 2.4877 2.9842 2.1164 1.1753 -2.2389 3.8548 4.8108 3.5489 3.1031 -2.5967 -2.9035 -1.9378 -3.1102 -1.417 -1.1227 -2.795 -0.7917 -2.3506 -3.5455 -2.1032 2.2636 6.4113 5.8838 5.5033 -3.6714 -3.6091 -3.4198 -2.5376 1.5205 -1.3446 -2.4421 -2.6174 -2.9449 0.1017 3.2024 -1.0278 0.7296 -0.3981 0.44 0.3644 1.1408 0.3017 1.1241 -1.0731 0.9565 0.5856 1.0083 -1.1204 -0.0991 -0.1871 0.2284 0.0181 2.4048 -1.6632 -0.0478 -2.3863 -1.4234 -0.5693 -0.4974 0.6208 -0.28 -0.8732 -0.7255 -0.8554 1.0293 2.2177 2.1839 0.7423 -1.6609 -1.5899 0.2861 1.5401 1.513 -2.1745 -0.7272 0.4489 2.5058 2.779 -1.8042 -2.0538 0.2785 0.6908 -2.5316 -3.3645 -1.4956 -1.6255 -0.7116 -0.0046 -1.5459 -0.0434 -0.1036 0.4488 1.6401 -0.1529 -1.2316 4.1174 -1.1368 0.1926 -1.5263 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B5900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.9129 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.998 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17531230726728326919 10169797 241 17751361909674528091 10871710 139 17903089840892326684 10930396 42 18195781082612029890 11115154 58 18411706456891526349 11297010 23 17977932807306044173 12035759 4 17971194716508629116 12293681 160 17967821509492782786 12788726 201 18046626694462655336 13009979 54 17846226540189002265 131258 43 18128841745086503812 13140716 1 17757237450593709977 13149001 5 18042133205093497066 13540713 4 17825389850177071795 13782708 43 17559676127726984790 140371 6 18340209712446842576 14347332 77 18122059802484307534 14508225 48 18340489976300511884 14790565 3 17260752841632987385 14955137 171 18265636328582945881 15081414 286 18411423950790303544 15338160 23 8427730741921995062 15475509 8 18271250404989597933 15664445 248 18409441501423812386 15775530 1 17754758330613660098 15961568 22 18410572904001867120 1813 80 18343023267837909566 18393751 57 17842248619279534112 18681886 176 18339629118909940395 19319366 153 17313095324316629627 20600515 1 18193528199542932600 20642791 239 17604165782315769876 20775438 99 17836907255684161583 21049683 118 11675450737077116740 21285901 2 17988081067664817198 22393880 68 18262502724891667159 22907989 373 17755059395495415542 23536364 44 18265322907444432341 23559900 14 18270669983283621071 24771750 20 17830742315113807404 3027735 51 17912935976193657822 3298306 158 17977395159205130772 340366 18 18202277048136550255 350125 39 18334285505695340077 3552219 110 15296136965872337442 376196 1 17613984618588806625 4017518 198 17768253763237760876 4280585 95 18410290281772750070 46194498 28 18265044907233069735 484985 159 15908566905127840014 59755656 215 18192144026052138877 70251023 43 18341616958671111826 7399639 24 18058713729609784482 9709674 26 18265891548340471763 9981440 41 17328297455555188096 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 605.41 10.35 5.37 1.81 6.09 9.07 -0.7 -11.79 6.91 -2.53 0.69 -1.28 -0.86 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1310.356 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 11 9 7 12 8 10 6 2 5 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.57 12 0.48 13 -0.33 14 0.27 15 0.27 17 0.06 18 0.57 19 -0.15 2 -0.68 20 0.28 25 -0.15 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.66 5 -0.81 54 0.15 6 0.05 61 0.15 62 0.15 63 0.4 7 0.18 8 0.3 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 5 17 21 22 23 24 rings 5 6 9 13 16 19 rings 6 16 19 25 28 29 30 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings 31 1 1 0 0 0 0 0 1 1