PC-Compounds ::= { { id { id cid 46367585 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, n, 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 19, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 11, 20, 21, 30, 35, 9, 11, 12, 10, 14, 15, 21, 42, 20, 29, 54, 14, 16, 11, 13, 20, 36, 37, 15, 19, 18, 22, 23, 38, 21, 27, 28, 39, 24, 40, 25, 41, 26, 43, 24, 44, 45, 26, 46, 47, 48, 49, 50, 51, 52, 53, 30, 31, 32, 33, 55, 34, 56, 34, 57, 58, 59, 60, 61 }, order { double, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 6806, 10, -4 }, { -25766, 10, -4 }, { 68284, 10, -4 }, { -63065, 10, -4 }, { -4244, 10, -4 }, { 19076, 10, -4 }, { 45245, 10, -4 }, { -39876, 10, -4 }, { -3254, 10, -4 }, { 18254, 10, -4 }, { 6308, 10, -4 }, { -16281, 10, -4 }, { 29463, 10, -4 }, { 8516, 10, -4 }, { 42406, 10, -4 }, { -13537, 10, -4 }, { 56467, 10, -4 }, { 9871, 10, -4 }, { 26858, 10, -4 }, { -27669, 10, -4 }, { 5758, 10, -3 }, { 52747, 10, -4 }, { -12083, 10, -4 }, { -37, 10, -3 }, { 37198, 10, -4 }, { 50143, 10, -4 }, { 58584, 10, -4 }, { 665, 10, -2 }, { -52775, 10, -4 }, { -64118, 10, -4 }, { -54077, 10, -4 }, { -76763, 10, -4 }, { -66724, 10, -4 }, { -78067, 10, -4 }, { -61635, 10, -4 }, { -18694, 10, -4 }, { -1456, 10, -3 }, { -22852, 10, -4 }, { 46409, 10, -4 }, { 18982, 10, -4 }, { 1684, 10, -3 }, { 37342, 10, -4 }, { 63029, 10, -4 }, { -20104, 10, -4 }, { 791, 10, -4 }, { 35174, 10, -4 }, { 58185, 10, -4 }, { 68511, 10, -4 }, { 51197, 10, -4 }, { 57609, 10, -4 }, { 76826, 10, -4 }, { 65183, 10, -4 }, { 6518, 10, -3 }, { -39757, 10, -4 }, { -45824, 10, -4 }, { -85647, 10, -4 }, { -67753, 10, -4 }, { -87913, 10, -4 }, { -70548, 10, -4 }, { -52749, 10, -4 }, { -60508, 10, -4 } }, y { { 18008, 10, -4 }, { 13869, 10, -4 }, { -619, 10, -4 }, { -8533, 10, -4 }, { -267, 10, -4 }, { -3801, 10, -4 }, { -1033, 10, -4 }, { 2108, 10, -4 }, { -11376, 10, -4 }, { 6448, 10, -4 }, { 8712, 10, -4 }, { 1525, 10, -4 }, { 16128, 10, -4 }, { -12935, 10, -4 }, { 1221, 10, -3 }, { -20834, 10, -4 }, { -21549, 10, -4 }, { -23882, 10, -4 }, { 29408, 10, -4 }, { 6686, 10, -4 }, { -6569, 10, -4 }, { 21572, 10, -4 }, { -31692, 10, -4 }, { -33228, 10, -4 }, { 38771, 10, -4 }, { 34853, 10, -4 }, { -29637, 10, -4 }, { -25793, 10, -4 }, { 4704, 10, -4 }, { -678, 10, -4 }, { 12717, 10, -4 }, { 1954, 10, -4 }, { 15348, 10, -4 }, { 9967, 10, -4 }, { -22561, 10, -4 }, { -7839, 10, -4 }, { 9028, 10, -4 }, { -20168, 10, -4 }, { -23629, 10, -4 }, { -25152, 10, -4 }, { 32608, 10, -4 }, { -7426, 10, -4 }, { 19408, 10, -4 }, { -38948, 10, -4 }, { -41665, 10, -4 }, { 49108, 10, -4 }, { 42155, 10, -4 }, { -27799, 10, -4 }, { -26889, 10, -4 }, { -40368, 10, -4 }, { -244, 10, -2 }, { -36346, 10, -4 }, { -19855, 10, -4 }, { -3736, 10, -4 }, { 17253, 10, -4 }, { -2198, 10, -4 }, { 21585, 10, -4 }, { 12016, 10, -4 }, { -26606, 10, -4 }, { -24715, 10, -4 }, { -27398, 10, -4 } }, z { { 13503, 10, -4 }, { -6192, 10, -4 }, { 8098, 10, -4 }, { 20409, 10, -4 }, { 4137, 10, -4 }, { -11361, 10, -4 }, { 35, 10, -2 }, { 8453, 10, -4 }, { -468, 10, -3 }, { -3495, 10, -4 }, { 5535, 10, -4 }, { 12174, 10, -4 }, { -3362, 10, -4 }, { -12085, 10, -4 }, { 51, 10, -4 }, { -6095, 10, -4 }, { 10251, 10, -4 }, { -20742, 10, -4 }, { -6741, 10, -4 }, { 3568, 10, -4 }, { 7241, 10, -4 }, { 86, 10, -4 }, { -14749, 10, -4 }, { -22069, 10, -4 }, { -6705, 10, -4 }, { -3292, 10, -4 }, { -2535, 10, -4 }, { 20955, 10, -4 }, { 3242, 10, -4 }, { 9318, 10, -4 }, { -81, 10, -2 }, { 4053, 10, -4 }, { -13367, 10, -4 }, { -729, 10, -3 }, { 18289, 10, -4 }, { 17317, 10, -4 }, { 19977, 10, -4 }, { -571, 10, -4 }, { 14111, 10, -4 }, { -26546, 10, -4 }, { -949, 10, -3 }, { 3235, 10, -4 }, { 2582, 10, -4 }, { -15739, 10, -4 }, { -28805, 10, -4 }, { -9351, 10, -4 }, { -3275, 10, -4 }, { -679, 10, -3 }, { -10143, 10, -4 }, { -592, 10, -4 }, { 17567, 10, -4 }, { 23563, 10, -4 }, { 30064, 10, -4 }, { 16781, 10, -4 }, { -13393, 10, -4 }, { 8736, 10, -4 }, { -222, 10, -2 }, { -1139, 10, -3 }, { 13388, 10, -4 }, { 1227, 10, -3 }, { 2803, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C3836100000001" }, { 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 { 1261504, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 60927, 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 { "11719270 70 18130787832821776183", "11991303 11 18270119153401095943", "12107183 9 18411974750755848434", "12128747 34 17313660430385038248", "12422481 6 18335417997780552151", "13383668 362 18269539702425598610", "13540713 5 18126553742798405438", "13782708 43 18040724675127498547", "13911987 19 18130237063770405905", "14117953 113 18273217474399735324", "15131766 46 17680718321955166980", "15183329 4 17846503659821350505", "15475509 8 14346082962492161146", "15849732 13 18411132503110339518", "16728300 4 17972582304810581826", "19301679 30 17974277730793608650", "19319366 153 17917992759308501903", "20511986 3 18128246977936426664", "21781055 127 17131292185576845162", "21814621 53 17749394788708517593", "22149856 69 17202226091711650819", "22223350 30 17844514703062532595", "23569917 315 17988929954839798887", "249057 3 18341895216965081612", "3178227 256 18412266108009059275", "4144715 1 17822865285195061553", "6058803 2 17981309403689013790", "6086070 43 17274257386757061235", "6371009 1 18131068212460656569", "77296 10 18040439918837906955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67688, 10, -2 }, { 207, 10, -1 }, { 411, 10, -2 }, { 171, 10, -2 }, { 2025, 10, -2 }, { 6, 10, -2 }, { -3, 10, -2 }, { 128, 10, -2 }, { -752, 10, -2 }, { -672, 10, -2 }, { 15, 10, -1 }, { 68, 10, -2 }, { -15, 10, -1 }, { -36, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 146727, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3674, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 91, 184, 193, 101, 51, 143, 104, 144, 167, 22, 33, 190, 164, 89, 102, 57, 96, 179, 67, 133, 70, 138, 80, 43, 75, 180, 40, 93, 118, 121, 163, 62, 74, 171, 81, 188, 191, 17, 73, 173, 159, 36, 145, 11, 192, 157, 196, 50, 8, 20, 137, 14, 99, 176, 162, 165, 110, 181, 86, 123, 103, 56, 16, 69, 175, 63, 58, 128, 100, 83, 47, 155, 46, 146, 186, 197, 97, 26, 152, 119, 134, 174, 147, 172, 126, 150, 122, 111, 194, 15, 151, 177, 113, 185, 23, 39, 66, 170, 45, 10, 76, 125, 168, 72, 9, 183, 116, 140, 88, 7, 154, 161, 135, 84, 37, 156, 187, 153, 25, 109, 21, 34, 59, 139, 42, 29, 114, 55, 115, 79, 136, 105, 38, 35, 78, 142, 166, 24, 98, 19, 198, 149, 53, 48, 64, 112, 131, 195, 13, 5, 28, 141, 169, 77, 127, 94, 107, 27, 6, 95, 68, 158, 132, 85, 130, 31, 54, 52, 189, 120, 41, 49, 82, 148, 60, 18, 117, 2, 182, 106, 12, 129, 90, 3, 160, 44, 92, 124, 32, 61, 65, 178, 87, 71, 30, 108, 4 } } } } }, 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 { "47", "1 -0.57", "10 0.36", "11 0.63", "12 0.36", "13 0.09", "14 0.18", "15 0.12", "16 -0.15", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.57", "21 0.57", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "29 0.12", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "38 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.48", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.63", "7 -0.55", "8 -0.55", "9 0.12" } }, { 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 { 9, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 17 27 28 hydrophobe", "6 13 15 19 22 25 26 rings", "6 29 30 31 32 33 34 rings", "6 5 6 9 10 11 14 rings", "6 9 14 16 18 23 24 rings" } } }, count { heavy-atom 35, 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 10 } } }