PC-Compounds ::= { { id { id cid 57891737 }, atoms { aid { 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 17, 29, 20, 30, 14, 28, 10, 11, 14, 10, 21, 14, 22, 38, 9, 11, 12, 10, 13, 32, 15, 16, 18, 33, 17, 34, 19, 35, 20, 21, 36, 20, 37, 39, 23, 24, 26, 40, 27, 41, 26, 27, 28, 42, 43, 31, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { -58199, 10, -4 }, { -74445, 10, -4 }, { 13982, 10, -4 }, { 8391, 10, -3 }, { 1674, 10, -4 }, { 7816, 10, -4 }, { 24812, 10, -4 }, { -20805, 10, -4 }, { -15086, 10, -4 }, { -1234, 10, -4 }, { -10487, 10, -4 }, { -34574, 10, -4 }, { -20189, 10, -4 }, { 14116, 10, -4 }, { -39808, 10, -4 }, { -4273, 10, -3 }, { -53198, 10, -4 }, { -11157, 10, -4 }, { -56121, 10, -4 }, { -61355, 10, -4 }, { 2376, 10, -4 }, { 38557, 10, -4 }, { 48262, 10, -4 }, { 4238, 10, -3 }, { 65609, 10, -4 }, { 61787, 10, -4 }, { 55906, 10, -4 }, { 79711, 10, -4 }, { -49201, 10, -4 }, { -82094, 10, -4 }, { 89784, 10, -4 }, { -10724, 10, -4 }, { -3087, 10, -3 }, { -3307, 10, -3 }, { -38815, 10, -4 }, { -14644, 10, -4 }, { -61854, 10, -4 }, { 23076, 10, -4 }, { 963, 10, -3 }, { 45416, 10, -4 }, { 35454, 10, -4 }, { 69133, 10, -4 }, { 58706, 10, -4 }, { -54848, 10, -4 }, { -40999, 10, -4 }, { -45628, 10, -4 }, { -9225, 10, -3 }, { -82881, 10, -4 }, { -7828, 10, -3 }, { 98064, 10, -4 }, { 85215, 10, -4 }, { 93595, 10, -4 } }, y { { 22608, 10, -4 }, { 11177, 10, -4 }, { 17224, 10, -4 }, { 19832, 10, -4 }, { -1466, 10, -4 }, { -24702, 10, -4 }, { -332, 10, -3 }, { -3882, 10, -4 }, { -16536, 10, -4 }, { -14881, 10, -4 }, { 5074, 10, -4 }, { 9, 10, -4 }, { -29428, 10, -4 }, { 5217, 10, -4 }, { 9525, 10, -4 }, { -5729, 10, -4 }, { 13304, 10, -4 }, { -39781, 10, -4 }, { -1952, 10, -4 }, { 7566, 10, -4 }, { -36871, 10, -4 }, { 119, 10, -4 }, { -9691, 10, -4 }, { 13324, 10, -4 }, { 6907, 10, -4 }, { -6297, 10, -4 }, { 16717, 10, -4 }, { 1045, 10, -3 }, { 27985, 10, -4 }, { 4836, 10, -4 }, { 2665, 10, -4 }, { 15714, 10, -4 }, { -31359, 10, -4 }, { 13636, 10, -4 }, { -13135, 10, -4 }, { -49887, 10, -4 }, { -6818, 10, -4 }, { -13165, 10, -4 }, { -44793, 10, -4 }, { -20022, 10, -4 }, { 21457, 10, -4 }, { -14161, 10, -4 }, { 27064, 10, -4 }, { 35224, 10, -4 }, { 33493, 10, -4 }, { 20279, 10, -4 }, { 8888, 10, -4 }, { -5963, 10, -4 }, { 7262, 10, -4 }, { 9291, 10, -4 }, { -824, 10, -4 }, { -5793, 10, -4 } }, z { { 14211, 10, -4 }, { -5224, 10, -4 }, { -4292, 10, -4 }, { -8588, 10, -4 }, { -1071, 10, -4 }, { 3425, 10, -4 }, { -215, 10, -4 }, { -1113, 10, -4 }, { 1382, 10, -4 }, { 138, 10, -3 }, { -256, 10, -3 }, { -2147, 10, -4 }, { 3682, 10, -4 }, { -2046, 10, -4 }, { 6607, 10, -4 }, { -11898, 10, -4 }, { 5607, 10, -4 }, { 5825, 10, -4 }, { -12897, 10, -4 }, { -4145, 10, -4 }, { 5582, 10, -4 }, { -554, 10, -4 }, { 1487, 10, -4 }, { -2921, 10, -4 }, { -1206, 10, -4 }, { 1159, 10, -4 }, { -3245, 10, -4 }, { -1523, 10, -4 }, { 23884, 10, -4 }, { -15459, 10, -4 }, { 6872, 10, -4 }, { -4578, 10, -4 }, { 3823, 10, -4 }, { 14059, 10, -4 }, { -18835, 10, -4 }, { 7644, 10, -4 }, { -20711, 10, -4 }, { 1582, 10, -4 }, { 723, 10, -3 }, { 3315, 10, -4 }, { -4574, 10, -4 }, { 2657, 10, -4 }, { -5057, 10, -4 }, { 29853, 10, -4 }, { 19154, 10, -4 }, { 30801, 10, -4 }, { -14868, 10, -4 }, { -13805, 10, -4 }, { -25436, 10, -4 }, { 9563, 10, -4 }, { 16173, 10, -4 }, { 1099, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03735B9900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1118025, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50863, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17458343039464798804", "10050765 1 17975696400865662740", "10165383 225 18334853918509220597", "10411042 1 17688032333301162739", "10670039 82 18131630063424813153", "10835480 77 18268708484799878504", "10906281 52 18341065063936649542", "11007060 377 18272934963549877473", "11135609 187 18335696110093379095", "11315181 36 18413108373214342829", "11621639 183 16444184202084150525", "12838862 33 18262783134426396324", "13248334 5 18048313345248163531", "13631057 29 18342171216238577407", "14117953 113 18335143090447140852", "14150023 24 17967808336522455730", "14251764 18 18342738511954928196", "14394314 77 18341337682496715177", "14556957 393 13182748090675029290", "14790565 3 18409735023583724265", "15021287 119 16805605914452603030", "15064981 194 18191037896105963574", "15183329 4 18410853265816929792", "15400415 2 18262235646977830134", "15419008 47 15339114624179856072", "15461852 350 17418374718137895557", "1577012 14 18130509634994776729", "15849732 13 17749107798571617006", "20554085 129 18201140110253206794", "21236236 1 18336546135218325031", "21298829 104 18413393116371041560", "21360443 120 18333729104607261042", "21403212 168 18187640293238168422", "21424621 283 18342745078664258832", "21756936 100 18272939323696160187", "21781055 127 18131068174433686026", "21792961 116 11815906621996805849", "23559900 14 18268424806383288032", "23569917 315 18408891737247966611", "24771293 8 18341055137771992924", "249057 3 18333732446898490836", "3178227 256 18261685826359508025", "335352 9 18408321107949847532", "397830 11 15286221599360919404", "4017518 198 18059861679884812574", "4073 2 18188211030985519610", "445580 204 18202567263081180752", "44880568 143 16487263161986157600", "4516262 110 18268712715326762793", "5104073 3 18115303514237463320", "5385378 56 18262239910836097315", "57527293 21 16083375218412612529", "5758199 1 18411983537863044025", "59755656 520 18336258020480365183", "6009941 240 17458065992910503360", "6328613 192 18337956791941981212", "636775 72 18201718483745833696", "6371380 46 18341326777795568984", "6669772 16 18412264999739614870", "6691757 9 18342184392063812771", "7226269 152 18130793347390940536", "9953998 17 13839984421958540773", "9961470 85 18124308565308183201" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 2406, 10, -2 }, { 324, 10, -2 }, { 115, 10, -2 }, { 2495, 10, -2 }, { 331, 10, -2 }, { -33, 10, -2 }, { -1776, 10, -2 }, { 358, 10, -2 }, { -182, 10, -2 }, { -144, 10, -2 }, { -228, 10, -2 }, { -68, 10, -2 }, { -209, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1323378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3235, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 16, 15, 12, 18, 37, 29, 34, 38, 24, 30, 23, 35, 19, 32, 27, 10, 6, 14, 17, 22, 13, 26, 31, 28, 11, 25, 8, 33, 20, 4, 1, 36, 9, 7, 5, 21, 3, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 0.11", "11 -0.3", "12 0.05", "13 -0.15", "14 0.64", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.16", "22 0.12", "23 -0.15", "24 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 0.42", "29 0.28", "3 -0.57", "30 0.28", "31 0.06", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.29", "6 -0.57", "7 -0.55", "8 -0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "5 5 8 9 10 11 rings", "6 12 15 16 17 19 20 rings", "6 22 23 24 25 26 27 rings", "6 6 9 10 13 18 21 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }