PC-Compounds ::= { { id { id cid 69022111 }, 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 }, element { o, o, o, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 16, 18, 16, 26, 28, 9, 15, 39, 10, 16, 40, 15, 24, 19, 24, 24, 53, 54, 10, 11, 29, 12, 30, 13, 31, 32, 14, 33, 34, 14, 35, 36, 37, 38, 17, 19, 20, 21, 22, 23, 25, 26, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 27, 51, 27, 52, 55, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 12, below 30, 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 }, conformers { { x { { -27481, 10, -4 }, { -17382, 10, -4 }, { 28974, 10, -4 }, { -3349, 10, -4 }, { -29473, 10, -4 }, { 9532, 10, -4 }, { 32728, 10, -4 }, { 22724, 10, -4 }, { -15132, 10, -4 }, { -27784, 10, -4 }, { -13847, 10, -4 }, { -40308, 10, -4 }, { -26389, 10, -4 }, { -38837, 10, -4 }, { 8865, 10, -4 }, { -2413, 10, -3 }, { 19623, 10, -4 }, { -2258, 10, -3 }, { 31714, 10, -4 }, { 18678, 10, -4 }, { -27322, 10, -4 }, { -28294, 10, -4 }, { -7315, 10, -4 }, { 21584, 10, -4 }, { 42708, 10, -4 }, { 29821, 10, -4 }, { 41849, 10, -4 }, { 40821, 10, -4 }, { -15922, 10, -4 }, { -2674, 10, -3 }, { -5247, 10, -4 }, { -1198, 10, -3 }, { -42361, 10, -4 }, { -49045, 10, -4 }, { -25315, 10, -4 }, { -27528, 10, -4 }, { -47722, 10, -4 }, { -38276, 10, -4 }, { -3158, 10, -4 }, { -34474, 10, -4 }, { 9452, 10, -4 }, { -23956, 10, -4 }, { -23622, 10, -4 }, { -38262, 10, -4 }, { -2702, 10, -3 }, { -2355, 10, -3 }, { -39012, 10, -4 }, { -3134, 10, -4 }, { -3313, 10, -4 }, { -3186, 10, -4 }, { 52233, 10, -4 }, { 50951, 10, -4 }, { 31596, 10, -4 }, { 14653, 10, -4 }, { 3833, 10, -3 }, { 44081, 10, -4 }, { 48776, 10, -4 } }, y { { -21245, 10, -4 }, { -16306, 10, -4 }, { -26104, 10, -4 }, { 10444, 10, -4 }, { -466, 10, -4 }, { 24339, 10, -4 }, { 19216, 10, -4 }, { 3822, 10, -3 }, { 18732, 10, -4 }, { 10661, 10, -4 }, { 31122, 10, -4 }, { 19481, 10, -4 }, { 39788, 10, -4 }, { 31753, 10, -4 }, { 13254, 10, -4 }, { -12966, 10, -4 }, { 4709, 10, -4 }, { -34669, 10, -4 }, { 8215, 10, -4 }, { -6818, 10, -4 }, { -42152, 10, -4 }, { -41088, 10, -4 }, { -34247, 10, -4 }, { 26679, 10, -4 }, { -95, 10, -4 }, { -14944, 10, -4 }, { -11575, 10, -4 }, { -33937, 10, -4 }, { 21897, 10, -4 }, { 6511, 10, -4 }, { 37234, 10, -4 }, { 28053, 10, -4 }, { 22737, 10, -4 }, { 13664, 10, -4 }, { 48197, 10, -4 }, { 44051, 10, -4 }, { 38095, 10, -4 }, { 28596, 10, -4 }, { 5271, 10, -4 }, { 1084, 10, -4 }, { -983, 10, -3 }, { -5257, 10, -3 }, { -3729, 10, -3 }, { -42043, 10, -4 }, { -51975, 10, -4 }, { -37849, 10, -4 }, { -38992, 10, -4 }, { -44133, 10, -4 }, { -27167, 10, -4 }, { -31472, 10, -4 }, { 2329, 10, -4 }, { -17398, 10, -4 }, { 40414, 10, -4 }, { 4415, 10, -3 }, { -42416, 10, -4 }, { -38081, 10, -4 }, { -28319, 10, -4 } }, z { { 11307, 10, -4 }, { -872, 10, -3 }, { -1825, 10, -3 }, { -4275, 10, -4 }, { 3151, 10, -4 }, { 9151, 10, -4 }, { 13192, 10, -4 }, { 22646, 10, -4 }, { -2537, 10, -4 }, { -5933, 10, -4 }, { -11469, 10, -4 }, { -5659, 10, -4 }, { -11011, 10, -4 }, { -14591, 10, -4 }, { 154, 10, -3 }, { 964, 10, -4 }, { -699, 10, -4 }, { 10396, 10, -4 }, { 5527, 10, -4 }, { -8689, 10, -4 }, { 22836, 10, -4 }, { -2239, 10, -4 }, { 9868, 10, -4 }, { 14589, 10, -4 }, { 3517, 10, -4 }, { -10524, 10, -4 }, { -4413, 10, -4 }, { -19678, 10, -4 }, { 796, 10, -3 }, { -16054, 10, -4 }, { -8508, 10, -4 }, { -21849, 10, -4 }, { 4626, 10, -4 }, { -8848, 10, -4 }, { -17954, 10, -4 }, { -969, 10, -4 }, { -13633, 10, -4 }, { -25082, 10, -4 }, { -12993, 10, -4 }, { 11856, 10, -4 }, { -13548, 10, -4 }, { 22864, 10, -4 }, { 31936, 10, -4 }, { 23498, 10, -4 }, { -1908, 10, -4 }, { -11536, 10, -4 }, { -3193, 10, -4 }, { 12112, 10, -4 }, { 17219, 10, -4 }, { 137, 10, -4 }, { 8196, 10, -4 }, { -537, 10, -3 }, { 26958, 10, -4 }, { 24, 10, -1 }, { -26142, 10, -4 }, { -10078, 10, -4 }, { -24689, 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 "041D319F00000003" }, { 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 { 923312, 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 { 50779, 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 { "10675989 125 17618495485543727076", "108634 29 18411418367316975086", "1100329 8 15745281551153773933", "12202916 173 17616502474441601467", "12363563 72 17391346686781656227", "12553582 1 17613728432574485963", "12712778 12 18117835496180380250", "13402501 40 18341895138911638118", "13785724 45 17830203503377931347", "138480 1 16749859223436624011", "140371 6 18048024466353567237", "14114211 68 17181686994917605029", "14117953 113 17476076208106631967", "14251757 5 18120961441723008238", "14725015 67 18336261335879178235", "14931854 50 17618509778941356854", "15351339 4 17616531757443722835", "15775530 1 18340476880729143512", "17627616 140 16896528585196870275", "1979834 28 17548435042460624347", "20600515 1 17244954358558376621", "20642791 239 14942522592839465653", "20739085 24 17691416621157390286", "20832881 197 17841428124973848813", "21033648 29 18264474114533378105", "21133410 32 17536640375698905014", "22113638 7 14446284360476285916", "23559900 14 18197777696668944460", "3298306 158 17831572077193609621", "4015057 19 18059561460747180869", "5265222 85 17973464117130059716", "5282940 2 16535963508007011319", "5309563 4 17759806240094798611", "613672 6 17685760724844321451", "6287921 2 17550126078295288898", "70634741 139 18048063812802602830", "7399639 24 17910102852424161744", "9709674 26 18341607122657492205", "9981440 41 17339797093046090961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53371, 10, -2 }, { 81, 10, -1 }, { 669, 10, -2 }, { 179, 10, -2 }, { 343, 10, -2 }, { 465, 10, -2 }, { -36, 10, -2 }, { -57, 10, -2 }, { 292, 10, -2 }, { -513, 10, -2 }, { -239, 10, -2 }, { 86, 10, -2 }, { 26, 10, -2 }, { 536, 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 { 1130434, 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 { 296, 10, 0 } } } } }, 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 { 3, 87, 51, 81, 52, 96, 83, 103, 244, 1, 132, 253, 200, 249, 230, 201, 177, 8, 216, 29, 119, 159, 257, 106, 161, 71, 42, 92, 5, 79, 156, 138, 30, 35, 261, 91, 70, 175, 176, 102, 193, 147, 41, 242, 10, 56, 97, 174, 258, 224, 158, 53, 63, 184, 155, 84, 113, 236, 187, 9, 107, 61, 36, 223, 222, 204, 108, 25, 192, 124, 26, 219, 120, 194, 166, 121, 23, 182, 33, 178, 164, 151, 72, 22, 4, 248, 247, 150, 57, 44, 152, 109, 262, 123, 50, 89, 235, 11, 197, 203, 169, 172, 27, 237, 214, 13, 49, 100, 78, 62, 180, 94, 246, 210, 19, 55, 167, 179, 47, 18, 90, 48, 221, 143, 173, 115, 266, 195, 259, 269, 40, 86, 186, 20, 149, 95, 215, 31, 7, 45, 122, 112, 185, 16, 2, 171, 206, 75, 21, 110, 114, 34, 234, 6, 128, 229, 254, 76, 135, 105, 136, 74, 130, 104, 141, 213, 142, 116, 183, 220, 69, 162, 165, 263, 256, 80, 140, 260, 168, 241, 66, 205, 208, 134, 196, 250, 126, 243, 88, 270, 233, 190, 60, 207, 65, 227, 240, 268, 264, 255, 15, 225, 245, 58, 82, 153, 17, 251, 127, 211, 129, 191, 226, 14, 54, 154, 252, 202, 160, 24, 212, 148, 131, 218, 37, 145, 139, 228, 111, 93, 32, 12, 99, 98, 59, 189, 101, 73, 38, 118, 146, 209, 217, 28, 188, 117, 231, 68, 232, 64, 239, 163, 267, 157, 137, 43, 133, 170, 67, 238, 265, 144, 125, 198, 181, 199, 85, 39, 77, 46 } } } } }, 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 { "27", "1 -0.43", "10 0.3", "15 0.41", "16 0.78", "18 0.28", "19 0.31", "2 -0.57", "20 -0.15", "24 0.72", "25 -0.15", "26 0.08", "27 -0.15", "28 0.28", "3 -0.36", "39 0.4", "4 -0.87", "40 0.37", "41 0.15", "5 -0.73", "51 0.15", "52 0.15", "53 0.4", "54 0.4", "6 -0.62", "7 -0.62", "8 -0.9", "9 0.37" } }, { 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 { 82, 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 3 acceptor", "1 4 donor", "1 5 donor", "1 8 donor", "4 18 21 22 23 hydrophobe", "4 6 7 8 24 cation", "6 17 19 20 25 26 27 rings", "6 6 7 15 17 19 24 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 18 } } }