PC-Compounds ::= { { id { id cid 56846657 }, 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 }, element { f, f, f, f, f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 28, 28, 30, 30 }, aid2 { 27, 27, 27, 29, 29, 29, 31, 18, 17, 22, 11, 22, 43, 24, 44, 13, 14, 20, 21, 17, 32, 33, 18, 34, 35, 16, 19, 23, 36, 17, 18, 22, 24, 37, 38, 39, 40, 41, 42, 25, 26, 27, 28, 29, 30, 45, 31, 46, 31, 47 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 16, top 19, bottom 23, below 36, parity any, type tetrahedral } }, 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 }, conformers { { x { { -38325, 10, -4 }, { -32687, 10, -4 }, { -29915, 10, -4 }, { -25796, 10, -4 }, { -6477, 10, -4 }, { -23532, 10, -4 }, { -21781, 10, -4 }, { 15296, 10, -4 }, { 19005, 10, -4 }, { -494, 10, -4 }, { -13355, 10, -4 }, { 4415, 10, -3 }, { 38763, 10, -4 }, { 37305, 10, -4 }, { 609, 10, -4 }, { 15838, 10, -4 }, { 23677, 10, -4 }, { 22207, 10, -4 }, { -3817, 10, -4 }, { 59336, 10, -4 }, { 41684, 10, -4 }, { 6254, 10, -4 }, { -5517, 10, -4 }, { -15431, 10, -4 }, { -14013, 10, -4 }, { -2518, 10, -4 }, { -29071, 10, -4 }, { -19507, 10, -4 }, { -17372, 10, -4 }, { -8011, 10, -4 }, { -16506, 10, -4 }, { 42643, 10, -4 }, { 42566, 10, -4 }, { 40492, 10, -4 }, { 40022, 10, -4 }, { -2461, 10, -4 }, { 64535, 10, -4 }, { 61703, 10, -4 }, { 63499, 10, -4 }, { 31052, 10, -4 }, { 46624, 10, -4 }, { 45674, 10, -4 }, { 3462, 10, -4 }, { -20891, 10, -4 }, { 4069, 10, -4 }, { -26148, 10, -4 }, { -5676, 10, -4 } }, y { { -28526, 10, -4 }, { -7832, 10, -4 }, { -16321, 10, -4 }, { 27071, 10, -4 }, { 18158, 10, -4 }, { 5447, 10, -4 }, { 37497, 10, -4 }, { 17856, 10, -4 }, { -2418, 10, -3 }, { -37642, 10, -4 }, { -35953, 10, -4 }, { 3018, 10, -4 }, { -1139, 10, -3 }, { 1029, 10, -3 }, { -3257, 10, -4 }, { -2593, 10, -4 }, { -12375, 10, -4 }, { 9284, 10, -4 }, { -16692, 10, -4 }, { 2626, 10, -4 }, { 10475, 10, -4 }, { -26387, 10, -4 }, { 7798, 10, -4 }, { -23493, 10, -4 }, { 17323, 10, -4 }, { 8304, 10, -4 }, { -19046, 10, -4 }, { 27354, 10, -4 }, { 16986, 10, -4 }, { 18337, 10, -4 }, { 27862, 10, -4 }, { -16199, 10, -4 }, { -17268, 10, -4 }, { 6121, 10, -4 }, { 20917, 10, -4 }, { -2577, 10, -4 }, { -2625, 10, -4 }, { -2539, 10, -4 }, { 12743, 10, -4 }, { 1124, 10, -3 }, { 5354, 10, -4 }, { 20674, 10, -4 }, { -46378, 10, -4 }, { -41744, 10, -4 }, { 1002, 10, -4 }, { 34879, 10, -4 }, { 18737, 10, -4 } }, z { { 96, 10, -4 }, { 3995, 10, -4 }, { -1589, 10, -3 }, { -19707, 10, -4 }, { -24189, 10, -4 }, { -19954, 10, -4 }, { 27764, 10, -4 }, { -16636, 10, -4 }, { 6091, 10, -4 }, { 10028, 10, -4 }, { 6781, 10, -4 }, { 44, 10, -4 }, { 728, 10, -4 }, { -11582, 10, -4 }, { -4389, 10, -4 }, { -4532, 10, -4 }, { 57, 10, -3 }, { -11123, 10, -4 }, { 157, 10, -4 }, { -2448, 10, -4 }, { 13325, 10, -4 }, { 5748, 10, -4 }, { 4128, 10, -4 }, { 1158, 10, -4 }, { -1501, 10, -4 }, { 17742, 10, -4 }, { -2661, 10, -4 }, { 6484, 10, -4 }, { -16049, 10, -4 }, { 25725, 10, -4 }, { 20096, 10, -4 }, { 9812, 10, -4 }, { -7739, 10, -4 }, { -21218, 10, -4 }, { -11484, 10, -4 }, { -14865, 10, -4 }, { 5644, 10, -4 }, { -11819, 10, -4 }, { -3098, 10, -4 }, { 15798, 10, -4 }, { 21662, 10, -4 }, { 12886, 10, -4 }, { 13239, 10, -4 }, { 10213, 10, -4 }, { 22364, 10, -4 }, { 2326, 10, -4 }, { 36324, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0363694100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 87102, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 47501, 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 { "10165383 225 17615732498779890300", "1100329 8 18269569376027825929", "11007060 377 17968099751108030120", "11578080 2 18269541896653382153", "11640471 11 17555732101749427736", "11646440 116 18196664101353522267", "12422481 6 18043835124940052913", "12788726 201 18126306326421630600", "13140716 1 17974295618572448458", "14068700 675 18268430316520230876", "14081887 123 18271519883864227314", "14142880 1 18338527343333317401", "14787075 74 18200297935474077860", "16945 1 18188202229663931326", "20510252 161 18410851088099777218", "20600515 1 18122917691682595374", "20642791 239 17103427497863153452", "20775438 99 16470336489435318142", "21756936 100 17845098363933733184", "23419403 2 17843102955981574897", "23558518 356 18269291096496356906", "23559900 14 18122347041649390772", "283562 15 18411702110136911114", "3027735 51 18409449189215351254", "3178227 256 17972895919402712763", "350125 39 18336271132989132786", "35225 105 17482601538807292969", "392239 28 18201153355932087848", "4340502 62 18126299545127596369", "460360 51 18115031780215664810", "469060 322 18113630001104084649", "59755656 520 18198358264388510912", "7226269 152 18342178920412484698", "81228 2 18197523867816540674" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56624, 10, -2 }, { 698, 10, -2 }, { 427, 10, -2 }, { 207, 10, -2 }, { 931, 10, -2 }, { 148, 10, -2 }, { -8, 10, -2 }, { -5, 10, -1 }, { 71, 10, -2 }, { -431, 10, -2 }, { -179, 10, -2 }, { -136, 10, -2 }, { -215, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1264432, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3034, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.34", "10 -0.45", "11 -0.5", "13 0.14", "14 0.06", "15 0.42", "16 -0.12", "17 0.03", "18 0.49", "19 -0.12", "2 -0.34", "22 0.49", "23 -0.14", "24 -0.04", "25 -0.14", "26 -0.15", "27 1.16", "28 -0.15", "29 1.16", "3 -0.34", "30 -0.15", "31 0.19", "4 -0.34", "43 0.4", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "5 -0.34", "6 -0.34", "7 -0.19", "8 -0.57", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 10 donor", "1 11 donor", "1 8 acceptor", "3 12 20 21 hydrophobe", "3 9 10 22 cation", "5 10 11 19 22 24 rings", "6 12 13 14 16 17 18 rings", "6 23 25 26 28 30 31 rings", "6 9 15 16 17 19 22 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }