PC-Compounds ::= { { id { id cid 4329551 }, 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 }, element { f, f, f, o, o, o, o, o, o, 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, 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, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 34, 34, 34, 15, 21, 14, 25, 32, 23, 25, 31, 34, 14, 16, 18, 23, 26, 46, 13, 15, 17, 14, 19, 20, 23, 35, 36, 18, 37, 38, 22, 39, 22, 40, 24, 25, 41, 42, 43, 44, 45, 27, 28, 29, 47, 30, 48, 31, 49, 31, 50, 33, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 4, top 24, bottom 25, below 41, 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 }, conformers { { x { { 94046, 10, -4 }, { 83033, 10, -4 }, { 97137, 10, -4 }, { -51625, 10, -4 }, { -2533, 10, -4 }, { -7727, 10, -3 }, { 14878, 10, -4 }, { -78417, 10, -4 }, { 77443, 10, -4 }, { -3996, 10, -4 }, { 32182, 10, -4 }, { -30642, 10, -4 }, { -23166, 10, -4 }, { -8985, 10, -4 }, { -43957, 10, -4 }, { 9783, 10, -4 }, { -24458, 10, -4 }, { -11718, 10, -4 }, { -28979, 10, -4 }, { -49735, 10, -4 }, { -5688, 10, -3 }, { -42264, 10, -4 }, { 19018, 10, -4 }, { -51676, 10, -4 }, { -72012, 10, -4 }, { 43693, 10, -4 }, { 56219, 10, -4 }, { 4251, 10, -3 }, { 67562, 10, -4 }, { 53853, 10, -4 }, { 66378, 10, -4 }, { -91561, 10, -4 }, { -95764, 10, -4 }, { 87903, 10, -4 }, { 12945, 10, -4 }, { 10558, 10, -4 }, { -30147, 10, -4 }, { -693, 10, -3 }, { -23362, 10, -4 }, { -601, 10, -2 }, { -53795, 10, -4 }, { -46806, 10, -4 }, { -54839, 10, -4 }, { -55274, 10, -4 }, { -40725, 10, -4 }, { 33916, 10, -4 }, { 57276, 10, -4 }, { 33174, 10, -4 }, { 77246, 10, -4 }, { 52886, 10, -4 }, { -95275, 10, -4 }, { -95656, 10, -4 }, { -91592, 10, -4 }, { -91963, 10, -4 }, { -106659, 10, -4 } }, y { { -22517, 10, -4 }, { -3696, 10, -4 }, { -7169, 10, -4 }, { 504, 10, -4 }, { 28535, 10, -4 }, { -22465, 10, -4 }, { -757, 10, -4 }, { -1552, 10, -4 }, { -18792, 10, -4 }, { 1711, 10, -3 }, { 117, 10, -2 }, { 10981, 10, -4 }, { 18543, 10, -4 }, { 21903, 10, -4 }, { 7834, 10, -4 }, { 19897, 10, -4 }, { 6496, 10, -4 }, { 9681, 10, -4 }, { 22909, 10, -4 }, { 12201, 10, -4 }, { -11794, 10, -4 }, { 19717, 10, -4 }, { 8942, 10, -4 }, { -23019, 10, -4 }, { -11076, 10, -4 }, { 3955, 10, -4 }, { 8243, 10, -4 }, { -7974, 10, -4 }, { 603, 10, -4 }, { -15614, 10, -4 }, { -11326, 10, -4 }, { -2299, 10, -3 }, { -36148, 10, -4 }, { -12867, 10, -4 }, { 29399, 10, -4 }, { 20795, 10, -4 }, { 646, 10, -4 }, { 6409, 10, -4 }, { 28782, 10, -4 }, { 9937, 10, -4 }, { -13638, 10, -4 }, { 2312, 10, -3 }, { -21608, 10, -4 }, { -32801, 10, -4 }, { -23165, 10, -4 }, { 20247, 10, -4 }, { 1751, 10, -3 }, { -11946, 10, -4 }, { 4022, 10, -4 }, { -24901, 10, -4 }, { -14676, 10, -4 }, { -2219, 10, -3 }, { -37175, 10, -4 }, { -44564, 10, -4 }, { -36888, 10, -4 } }, z { { -15192, 10, -4 }, { -16605, 10, -4 }, { 52, 10, -4 }, { 7571, 10, -4 }, { -12218, 10, -4 }, { -2436, 10, -4 }, { 706, 10, -4 }, { 722, 10, -3 }, { -361, 10, -4 }, { 8079, 10, -4 }, { 10567, 10, -4 }, { 1915, 10, -4 }, { -7225, 10, -4 }, { -4131, 10, -4 }, { -1009, 10, -4 }, { 11983, 10, -4 }, { 14347, 10, -4 }, { 16817, 10, -4 }, { -19181, 10, -4 }, { -12939, 10, -4 }, { 2641, 10, -4 }, { -21997, 10, -4 }, { 6972, 10, -4 }, { 11448, 10, -4 }, { 2962, 10, -4 }, { 7776, 10, -4 }, { 12168, 10, -4 }, { 644, 10, -4 }, { 9428, 10, -4 }, { -2097, 10, -4 }, { 2295, 10, -4 }, { -3015, 10, -4 }, { -9207, 10, -4 }, { -7979, 10, -4 }, { 7523, 10, -4 }, { 2288, 10, -3 }, { 21476, 10, -4 }, { 25987, 10, -4 }, { -26392, 10, -4 }, { -15292, 10, -4 }, { -7735, 10, -4 }, { -31259, 10, -4 }, { 21847, 10, -4 }, { 8111, 10, -4 }, { 11444, 10, -4 }, { 15815, 10, -4 }, { 17751, 10, -4 }, { -308, 10, -3 }, { 12971, 10, -4 }, { -7657, 10, -4 }, { -911, 10, -3 }, { 7116, 10, -4 }, { -19279, 10, -4 }, { -3321, 10, -4 }, { -9804, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0042104F00000001" }, { 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 { 1009648, 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 { 45706, 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 { "10029044 110 11242239754705200143", "10076449 9 18408045104265801000", "10677351 14 18259984881217542085", "11411753 29 18272081708326201865", "12082328 90 18272089353636539208", "12539745 222 17917715687158793649", "13540713 5 14547025494855063049", "1361 4 18263642862584045178", "13668630 136 18341891870953319792", "13673619 4 18408882954039268473", "13690498 29 17676200265546492221", "14556957 393 15430036518257723319", "15064986 266 18272367529936299137", "15183329 4 14707209903140454656", "15198563 99 17241031155743613749", "15392192 29 17894922828415691673", "15461852 350 17967536740550267590", "1577012 14 15719672052921427776", "16067689 302 18341612668410551360", "1818759 1 17846501422427771278", "18603816 31 17987789839651112975", "18643901 69 18260829302717265561", "19246450 95 16056609694914348657", "19302320 297 10879989168955153570", "20105231 36 17917999348321350054", "2026 5 18412260632316867955", "21150785 3 17603590703902166632", "21267235 1 17988645164954605560", "21792934 111 11818986402060075596", "21792965 326 13190882196895167447", "21792965 96 18041278774198263149", "23522609 53 15266494196611994960", "23576562 1 16443927079582095302", "25269216 80 17530964675031748105", "255183 451 18261391191102589637", "2851757 41 18339082700766384299", "4339292 15 18261383459992073218", "44880568 143 18114178584857079876", "504843 32 12613052582010280872", "5372103 7 12324235066516700571", "54039377 194 18342178877431299599", "5937810 71 12613298843288304031", "6009941 240 18130225939952984729", "6058803 2 16157054389526748729", "636775 8 18341900663015125254", "9953998 17 13183013016868284705", "999808 66 18273493463885543917" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6327, 10, -1 }, { 3209, 10, -2 }, { 315, 10, -2 }, { 157, 10, -2 }, { 252, 10, -1 }, { 91, 10, -2 }, { 37, 10, -2 }, { 3614, 10, -2 }, { 863, 10, -2 }, { -543, 10, -2 }, { 123, 10, -2 }, { -2, 10, -2 }, { -64, 10, -2 }, { 239, 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 { 1355624, 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 { 3502, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 104, 38, 88, 92, 27, 48, 61, 50, 5, 14, 44, 82, 23, 65, 22, 79, 83, 62, 101, 10, 9, 77, 39, 45, 85, 12, 43, 97, 72, 95, 6, 60, 66, 46, 35, 81, 41, 91, 90, 68, 17, 93, 105, 73, 64, 57, 18, 34, 56, 96, 8, 80, 63, 37, 30, 42, 55, 106, 89, 58, 47, 53, 67, 107, 99, 108, 102, 31, 15, 86, 70, 54, 13, 69, 98, 100, 20, 74, 75, 29, 84, 76, 103, 36, 51, 52, 32, 49, 24, 78, 4, 16, 7, 11, 87, 33, 59, 28, 21, 94, 19, 26, 40, 2, 3, 71, 25 } } } } }, 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 { "42", "1 -0.34", "10 -0.47", "11 -0.55", "12 0.03", "13 0.09", "14 0.54", "15 0.08", "16 0.36", "17 -0.18", "18 -0.04", "19 -0.15", "2 -0.34", "20 -0.15", "21 0.34", "22 -0.15", "23 0.57", "25 0.66", "26 0.12", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.08", "32 0.28", "34 1.3", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "42 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.36" } }, { 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 { 11, 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 { "9", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "6 10 12 13 14 17 18 rings", "6 12 13 15 19 20 22 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 34, 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 2 } } }