PC-Compounds ::= { { id { id cid 69473767 }, 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, 62, 63, 64, 65 }, element { o, o, n, n, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 17, 28, 33, 10, 16, 46, 15, 17, 47, 16, 18, 16, 19, 17, 23, 48, 18, 26, 27, 11, 12, 15, 34, 13, 14, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 45, 20, 20, 21, 22, 24, 49, 25, 50, 28, 29, 25, 51, 52, 53, 54, 55, 56, 57, 58, 30, 31, 59, 32, 60, 32, 61, 62, 63, 64, 65 }, order { double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, 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, 62, 63, 64, 65 }, conformers { { x { { -46695, 10, -4 }, { -62509, 10, -4 }, { 25336, 10, -4 }, { -3084, 10, -3 }, { 38217, 10, -4 }, { 44304, 10, -4 }, { -50352, 10, -4 }, { 51464, 10, -4 }, { -11519, 10, -4 }, { 15855, 10, -4 }, { -1824, 10, -4 }, { -3877, 10, -4 }, { 8306, 10, -4 }, { 6358, 10, -4 }, { -21303, 10, -4 }, { 36433, 10, -4 }, { -43154, 10, -4 }, { 4915, 10, -3 }, { 55135, 10, -4 }, { 58071, 10, -4 }, { 63836, 10, -4 }, { 69426, 10, -4 }, { -63102, 10, -4 }, { 75149, 10, -4 }, { 77949, 10, -4 }, { 59375, 10, -4 }, { 45866, 10, -4 }, { -68938, 10, -4 }, { -69854, 10, -4 }, { -81528, 10, -4 }, { -82445, 10, -4 }, { -88281, 10, -4 }, { -54008, 10, -4 }, { -17239, 10, -4 }, { 21334, 10, -4 }, { 3429, 10, -4 }, { -7442, 10, -4 }, { -10781, 10, -4 }, { 1255, 10, -4 }, { 15343, 10, -4 }, { 2952, 10, -4 }, { 897, 10, -4 }, { 11842, 10, -4 }, { -16049, 10, -4 }, { -26624, 10, -4 }, { 23735, 10, -4 }, { -286, 10, -2 }, { -4599, 10, -3 }, { 61869, 10, -4 }, { 7189, 10, -3 }, { 81752, 10, -4 }, { 86732, 10, -4 }, { 62784, 10, -4 }, { 53461, 10, -4 }, { 68297, 10, -4 }, { 4718, 10, -3 }, { 50629, 10, -4 }, { 35108, 10, -4 }, { -66051, 10, -4 }, { -86142, 10, -4 }, { -87716, 10, -4 }, { -98084, 10, -4 }, { -49302, 10, -4 }, { -59845, 10, -4 }, { -46154, 10, -4 } }, y { { -20587, 10, -4 }, { 24171, 10, -4 }, { -1676, 10, -3 }, { -11694, 10, -4 }, { 675, 10, -4 }, { -1095, 10, -3 }, { 42, 10, -4 }, { 18339, 10, -4 }, { -19633, 10, -4 }, { -15619, 10, -4 }, { -31393, 10, -4 }, { -655, 10, -3 }, { -28813, 10, -4 }, { -386, 10, -3 }, { -22301, 10, -4 }, { -8637, 10, -4 }, { -11539, 10, -4 }, { 8358, 10, -4 }, { -31, 10, -2 }, { 6999, 10, -4 }, { -4763, 10, -4 }, { 15147, 10, -4 }, { 3861, 10, -4 }, { 3298, 10, -4 }, { 13266, 10, -4 }, { 15328, 10, -4 }, { 3157, 10, -3 }, { 1585, 10, -3 }, { -4508, 10, -4 }, { 19471, 10, -4 }, { -888, 10, -4 }, { 11102, 10, -4 }, { 34116, 10, -4 }, { -18569, 10, -4 }, { -13886, 10, -4 }, { -3331, 10, -3 }, { -40518, 10, -4 }, { 1956, 10, -4 }, { -6906, 10, -4 }, { -37211, 10, -4 }, { -2859, 10, -3 }, { -1853, 10, -4 }, { 5326, 10, -4 }, { -23058, 10, -4 }, { -31735, 10, -4 }, { -23544, 10, -4 }, { -3874, 10, -4 }, { 6551, 10, -4 }, { -12494, 10, -4 }, { 22998, 10, -4 }, { 1762, 10, -4 }, { 19534, 10, -4 }, { 24428, 10, -4 }, { 9504, 10, -4 }, { 9526, 10, -4 }, { 37699, 10, -4 }, { 36809, 10, -4 }, { 30982, 10, -4 }, { -13935, 10, -4 }, { 28792, 10, -4 }, { -7395, 10, -4 }, { 1392, 10, -3 }, { 39659, 10, -4 }, { 41112, 10, -4 }, { 29528, 10, -4 } }, z { { -3383, 10, -4 }, { 15186, 10, -4 }, { -186, 10, -3 }, { 10924, 10, -4 }, { -10039, 10, -4 }, { 10172, 10, -4 }, { 7206, 10, -4 }, { -1818, 10, -3 }, { -1668, 10, -4 }, { -12765, 10, -4 }, { -3349, 10, -4 }, { 698, 10, -4 }, { -14509, 10, -4 }, { -10346, 10, -4 }, { 9758, 10, -4 }, { -531, 10, -4 }, { 4137, 10, -4 }, { -8389, 10, -4 }, { 11518, 10, -4 }, { 2211, 10, -4 }, { 22265, 10, -4 }, { 372, 10, -3 }, { 242, 10, -3 }, { 23835, 10, -4 }, { 14554, 10, -4 }, { -29903, 10, -4 }, { -1654, 10, -3 }, { 6511, 10, -4 }, { -6464, 10, -4 }, { 172, 10, -3 }, { -11256, 10, -4 }, { -7165, 10, -4 }, { 9513, 10, -4 }, { -10994, 10, -4 }, { -2212, 10, -3 }, { 6088, 10, -4 }, { -569, 10, -3 }, { 1097, 10, -4 }, { 10391, 10, -4 }, { -15029, 10, -4 }, { -24089, 10, -4 }, { -19659, 10, -4 }, { -7975, 10, -4 }, { 19343, 10, -4 }, { 8097, 10, -4 }, { 5493, 10, -4 }, { 17001, 10, -4 }, { 13686, 10, -4 }, { 29669, 10, -4 }, { -3375, 10, -4 }, { 32322, 10, -4 }, { 15753, 10, -4 }, { -34952, 10, -4 }, { -37045, 10, -4 }, { -27303, 10, -4 }, { -2552, 10, -3 }, { -819, 10, -3 }, { -14549, 10, -4 }, { -10117, 10, -4 }, { 4869, 10, -4 }, { -18174, 10, -4 }, { -10895, 10, -4 }, { 17679, 10, -4 }, { 3447, 10, -4 }, { 3424, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042415E700000001" }, { 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 { 1227281, 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 { 50828, 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 { "11062273 23 12180935715927178511", "11297750 10 17609775301705366214", "11475781 23 17775288283131721094", "11478447 183 17988913476505154447", "12778500 126 17822006532622970080", "13673619 4 8790885181590050179", "14347424 109 17458060487089431580", "15183329 4 18408612465456934509", "15238133 3 18339363084788895882", "15684393 108 12895354391337844417", "195137 95 18271800207773820096", "20554085 129 18060128851976686266", "20721686 146 17845085359590919096", "21585481 151 12612756800491556169", "21647283 7 17968103074310456785", "22033318 11 18113054922622319064", "22122407 14 18188783862867398296", "23522609 53 17532948305815011422", "24204213 133 17973999549545696130", "24771293 8 18342457019998892945", "2748736 6 18410858754869205301", "3103668 31 15911333590021471959", "312425 54 16443346524315200074", "3504750 166 13045956728962759939", "3918712 181 18272369788772462561", "393628 179 18201709678645762089", "397638 26 14923946743762993937", "4169191 19 18259992582805664205", "44249763 50 17274528914700530607", "44555599 121 18187086173885408693", "44880568 143 16199881583151808129", "54039377 194 7997975691323404082", "5470011 282 14117519835579606569", "6289498 60 17895760578767283277", "6371009 1 18409453579210075813", "9896288 288 13046763692809107503", "999808 66 11818994084828199387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6375, 10, -1 }, { 2935, 10, -2 }, { 329, 10, -2 }, { 2, 10, 0 }, { 2799, 10, -2 }, { 46, 10, -2 }, { 39, 10, -2 }, { 2139, 10, -2 }, { -57, 10, -1 }, { 195, 10, -2 }, { 57, 10, -2 }, { -467, 10, -2 }, { 8, 10, -1 }, { -274, 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 { 1359179, 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 { 3515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 45, 18, 191, 130, 148, 212, 39, 135, 48, 219, 169, 91, 118, 218, 129, 52, 111, 134, 178, 143, 163, 66, 225, 114, 179, 232, 145, 233, 156, 15, 203, 186, 37, 106, 175, 222, 78, 46, 215, 90, 60, 196, 75, 206, 201, 161, 193, 157, 53, 136, 51, 63, 167, 128, 202, 6, 198, 174, 214, 159, 23, 57, 220, 73, 131, 54, 230, 82, 124, 29, 41, 24, 199, 83, 205, 213, 107, 77, 137, 35, 170, 20, 229, 88, 127, 10, 155, 153, 180, 120, 185, 3, 119, 158, 19, 172, 142, 87, 65, 76, 146, 109, 81, 151, 209, 176, 195, 5, 190, 226, 47, 123, 115, 74, 95, 85, 188, 182, 117, 189, 31, 166, 59, 70, 93, 192, 67, 154, 104, 217, 44, 216, 84, 33, 94, 152, 25, 144, 150, 103, 204, 122, 22, 211, 113, 58, 187, 30, 36, 89, 116, 183, 133, 227, 68, 197, 101, 132, 181, 168, 11, 34, 64, 80, 38, 194, 40, 208, 231, 165, 108, 55, 26, 42, 138, 100, 17, 171, 9, 207, 92, 69, 72, 173, 98, 97, 79, 8, 139, 164, 86, 43, 228, 160, 7, 56, 102, 4, 125, 112, 12, 21, 121, 200, 140, 110, 162, 221, 149, 224, 14, 2, 27, 105, 141, 71, 61, 49, 99, 126, 223, 32, 50, 184, 13, 28, 16, 177, 147, 62, 96, 210 } } } } }, 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 { "38", "1 -0.57", "10 0.37", "15 0.3", "16 0.72", "17 0.69", "18 0.41", "19 0.31", "2 -0.36", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 0.37", "27 0.37", "28 0.08", "29 -0.15", "3 -0.87", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.73", "46 0.4", "47 0.37", "48 0.37", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "7 -0.55", "8 -0.84" } }, { 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 { 102, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 7 donor", "4 3 5 6 16 cation", "6 19 20 21 22 24 25 rings", "6 23 28 29 30 31 32 rings", "6 5 6 16 18 19 20 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 12 } } }