PC-Compounds ::= { { id { id cid 67927907 }, 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, 66 }, element { s, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 15, 16, 26, 6, 7, 8, 11, 13, 14, 23, 26, 59, 9, 32, 33, 10, 34, 35, 11, 36, 37, 10, 38, 39, 40, 41, 12, 42, 43, 44, 45, 15, 17, 16, 18, 21, 24, 20, 46, 27, 48, 22, 23, 29, 47, 25, 26, 25, 49, 28, 50, 51, 52, 53, 30, 54, 55, 30, 56, 31, 57, 58, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, 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, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 8, bottom 12, below 42, parity any, type tetrahedral }, tetrahedral { center 19, above 22, top 23, bottom 29, below 47, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 33465, 10, -4 }, { -29461, 10, -4 }, { 1953, 10, -4 }, { 18799, 10, -4 }, { -30874, 10, -4 }, { 9736, 10, -4 }, { -84, 10, -3 }, { 8966, 10, -4 }, { 252, 10, -3 }, { -44, 10, -2 }, { 11638, 10, -4 }, { -1102, 10, -4 }, { 10991, 10, -4 }, { 32959, 10, -4 }, { 16576, 10, -4 }, { 40721, 10, -4 }, { -2538, 10, -4 }, { 3991, 10, -3 }, { -53826, 10, -4 }, { -102, 10, -2 }, { 8807, 10, -4 }, { -50178, 10, -4 }, { -44617, 10, -4 }, { 5476, 10, -3 }, { -4531, 10, -4 }, { -24098, 10, -4 }, { 53863, 10, -4 }, { -49772, 10, -4 }, { -54193, 10, -4 }, { 61296, 10, -4 }, { -4633, 10, -3 }, { 9815, 10, -4 }, { 20096, 10, -4 }, { 7988, 10, -4 }, { -9069, 10, -4 }, { 18274, 10, -4 }, { 3073, 10, -4 }, { 9482, 10, -4 }, { -4967, 10, -4 }, { -15241, 10, -4 }, { -1086, 10, -4 }, { 17712, 10, -4 }, { -10508, 10, -4 }, { -2049, 10, -4 }, { -926, 10, -4 }, { -7031, 10, -4 }, { -63972, 10, -4 }, { 34865, 10, -4 }, { 13081, 10, -4 }, { -40465, 10, -4 }, { -57538, 10, -4 }, { -48474, 10, -4 }, { -446, 10, -2 }, { 60766, 10, -4 }, { -10288, 10, -4 }, { 58872, 10, -4 }, { -59463, 10, -4 }, { -42209, 10, -4 }, { -26211, 10, -4 }, { -44502, 10, -4 }, { -56941, 10, -4 }, { -61621, 10, -4 }, { 72138, 10, -4 }, { -46087, 10, -4 }, { -53765, 10, -4 }, { -36507, 10, -4 } }, y { { 29582, 10, -4 }, { 31521, 10, -4 }, { -29975, 10, -4 }, { 2344, 10, -4 }, { 11509, 10, -4 }, { -39586, 10, -4 }, { -36744, 10, -4 }, { -17361, 10, -4 }, { -52726, 10, -4 }, { -50871, 10, -4 }, { -10161, 10, -4 }, { -6867, 10, -4 }, { 13871, 10, -4 }, { 1793, 10, -4 }, { 2678, 10, -3 }, { 13504, 10, -4 }, { 12985, 10, -4 }, { -10351, 10, -4 }, { 7408, 10, -4 }, { 24341, 10, -4 }, { 38174, 10, -4 }, { -4205, 10, -4 }, { 8574, 10, -4 }, { 1291, 10, -3 }, { 3695, 10, -3 }, { 22938, 10, -4 }, { -1088, 10, -3 }, { -17845, 10, -4 }, { 20576, 10, -4 }, { 76, 10, -3 }, { -28946, 10, -4 }, { -37358, 10, -4 }, { -40319, 10, -4 }, { -37022, 10, -4 }, { -32038, 10, -4 }, { -19097, 10, -4 }, { -11235, 10, -4 }, { -61173, 10, -4 }, { -54671, 10, -4 }, { -51953, 10, -4 }, { -58306, 10, -4 }, { -16325, 10, -4 }, { -8197, 10, -4 }, { -1466, 10, -3 }, { 2341, 10, -4 }, { 3629, 10, -4 }, { 5539, 10, -4 }, { -19907, 10, -4 }, { 48153, 10, -4 }, { -2254, 10, -4 }, { -4573, 10, -4 }, { 16401, 10, -4 }, { -646, 10, -4 }, { 21937, 10, -4 }, { 45937, 10, -4 }, { -20418, 10, -4 }, { -19964, 10, -4 }, { -17959, 10, -4 }, { 482, 10, -3 }, { 22857, 10, -4 }, { 28922, 10, -4 }, { 20063, 10, -4 }, { 401, 10, -4 }, { -38608, 10, -4 }, { -29543, 10, -4 }, { -27264, 10, -4 } }, z { { 6617, 10, -4 }, { -17148, 10, -4 }, { -5034, 10, -4 }, { 3534, 10, -4 }, { -5519, 10, -4 }, { 2774, 10, -4 }, { -17696, 10, -4 }, { -6906, 10, -4 }, { 168, 10, -4 }, { -13301, 10, -4 }, { 6371, 10, -4 }, { 14116, 10, -4 }, { 851, 10, -4 }, { 3051, 10, -4 }, { 168, 10, -3 }, { 4099, 10, -4 }, { -3101, 10, -4 }, { 1153, 10, -4 }, { 3348, 10, -4 }, { -5864, 10, -4 }, { -1063, 10, -4 }, { 1282, 10, -3 }, { -8895, 10, -4 }, { 354, 10, -3 }, { -4811, 10, -4 }, { -992, 10, -3 }, { 557, 10, -4 }, { 5894, 10, -4 }, { 1119, 10, -3 }, { 1785, 10, -4 }, { 15712, 10, -4 }, { 13485, 10, -4 }, { -768, 10, -4 }, { -24213, 10, -4 }, { -23167, 10, -4 }, { -12424, 10, -4 }, { -13774, 10, -4 }, { 21, 10, -4 }, { 7937, 10, -4 }, { -12078, 10, -4 }, { -2062, 10, -3 }, { 13111, 10, -4 }, { 8708, 10, -4 }, { 21852, 10, -4 }, { 20051, 10, -4 }, { -6003, 10, -4 }, { -419, 10, -4 }, { 285, 10, -4 }, { -299, 10, -4 }, { 1754, 10, -3 }, { 20957, 10, -4 }, { -15529, 10, -4 }, { -14781, 10, -4 }, { 4471, 10, -4 }, { -685, 10, -3 }, { -822, 10, -4 }, { 1239, 10, -4 }, { -2016, 10, -4 }, { 492, 10, -4 }, { 1575, 10, -3 }, { 4655, 10, -4 }, { 19223, 10, -4 }, { 1362, 10, -4 }, { 10575, 10, -4 }, { 23724, 10, -4 }, { 20244, 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 "040C7F6300000027" }, { 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 { 1026216, 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 { 50776, 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 { "10815517 723 18055912345322727591", "10838868 158 18041581172842116907", "11014199 57 17474102584529071054", "11135926 11 18195235620873848365", "11227688 84 18197199374500154591", "11421498 54 17488744463132480689", "11445158 3 17967816058936977700", "11488393 25 18050288063825262122", "11828532 37 16591425551342848131", "12058002 1 17415594062074684116", "12422481 6 18342742952539304835", "13140716 1 18411982472658894145", "13402501 40 18334296461566010081", "14117953 113 18339077211760860991", "14790565 3 18412265072705513548", "14863182 85 18337117761105450324", "14866123 147 18268137829147613998", "15274700 242 18116691033508741418", "15927050 60 17977953715196433732", "15968369 26 17832127339082257246", "16728300 4 17536288368805800186", "18608769 82 18334575767959061912", "19315092 285 15976590520089463821", "19591789 44 18410847772437609844", "20028762 73 18272927241341370055", "21033648 29 18130779113779385001", "21583282 1 17534357917833519028", "23559900 14 17474651863959713708", "3178227 256 18411141307614072080", "3383291 50 18340760435271846274", "3493558 16 15000257432727419598", "354706 109 18268129024733105179", "3737641 26 18054232029255869181", "373842 8 17615694372545965459", "38695281 34 18413670210169945355", "437795 96 18335139774526971043", "4403749 210 18337940307324983241", "4461854 278 18268165304412505803", "484989 97 18409174294861169754", "50677037 204 17836918267831926251", "57307002 85 17749973062709605465", "59755656 215 18262798441621514453" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 621, 10, 0 }, { 1169, 10, -2 }, { 676, 10, -2 }, { 126, 10, -2 }, { 262, 10, -2 }, { 734, 10, -2 }, { -12, 10, -2 }, { -291, 10, -2 }, { 397, 10, -2 }, { 176, 10, -2 }, { -214, 10, -2 }, { 129, 10, -2 }, { 43, 10, -2 }, { 138, 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 { 1298034, 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 { 3532, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 39, 34, 231, 246, 111, 155, 168, 31, 245, 83, 142, 140, 187, 223, 13, 175, 117, 252, 125, 204, 137, 121, 73, 257, 63, 108, 250, 254, 57, 30, 104, 189, 207, 136, 116, 88, 179, 196, 46, 178, 185, 35, 224, 58, 238, 95, 212, 27, 230, 110, 218, 258, 74, 25, 8, 216, 156, 146, 210, 244, 97, 59, 94, 194, 144, 240, 229, 128, 249, 127, 193, 93, 213, 151, 197, 232, 32, 70, 248, 80, 233, 239, 38, 150, 100, 228, 200, 234, 120, 12, 195, 41, 56, 255, 139, 91, 67, 28, 176, 203, 184, 14, 72, 153, 112, 23, 123, 209, 71, 82, 135, 260, 22, 217, 170, 251, 49, 21, 219, 85, 131, 105, 138, 3, 174, 50, 148, 115, 64, 167, 222, 6, 81, 79, 190, 235, 84, 173, 192, 86, 90, 101, 65, 166, 132, 89, 169, 54, 17, 181, 133, 29, 259, 76, 130, 62, 40, 102, 66, 96, 206, 182, 220, 177, 7, 198, 247, 186, 18, 158, 152, 11, 77, 159, 163, 69, 205, 44, 141, 237, 226, 15, 114, 165, 208, 106, 37, 149, 24, 129, 164, 36, 162, 48, 188, 33, 124, 87, 147, 154, 122, 4, 51, 157, 253, 211, 243, 113, 191, 109, 99, 161, 225, 145, 60, 171, 92, 19, 78, 242, 20, 241, 9, 134, 236, 201, 1, 227, 42, 5, 214, 107, 68, 98, 160, 103, 215, 119, 2, 53, 16, 183, 52, 10, 143, 199, 126, 202, 26, 172, 221, 45, 180, 118, 75, 43, 61, 256, 55, 47 } } } } }, 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 { "31", "1 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "23 0.3", "24 -0.15", "25 -0.15", "26 0.54", "27 -0.15", "3 -0.81", "30 -0.15", "4 -0.57", "46 0.15", "48 0.15", "49 0.15", "5 -0.73", "54 0.15", "55 0.15", "56 0.15", "59 0.37", "6 0.27", "63 0.15", "7 0.27", "8 0.27" } }, { 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 { 104, 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 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 31 hydrophobe", "1 4 cation", "1 5 donor", "5 3 6 7 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 20 21 25 rings", "6 14 16 18 24 27 30 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }