PC-Compounds ::= { { id { id cid 69758135 }, 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 { cl, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 28, 15, 22, 11, 12, 13, 8, 15, 39, 14, 22, 50, 22, 23, 57, 9, 10, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 16, 17, 38, 15, 18, 40, 41, 42, 43, 44, 45, 46, 19, 47, 48, 20, 21, 49, 51, 52, 53, 54, 55, 56, 24, 25, 26, 58, 27, 59, 28, 60, 28, 61 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 15, bottom 18, below 40, parity clockwise, 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 }, conformers { { x { { 74123, 10, -4 }, { -7163, 10, -4 }, { 12847, 10, -4 }, { -47903, 10, -4 }, { -23023, 10, -4 }, { 11113, 10, -4 }, { 31351, 10, -4 }, { -32827, 10, -4 }, { -47038, 10, -4 }, { -30278, 10, -4 }, { -50182, 10, -4 }, { -33979, 10, -4 }, { -51442, 10, -4 }, { -2787, 10, -4 }, { -10906, 10, -4 }, { -65845, 10, -4 }, { -49449, 10, -4 }, { -6211, 10, -4 }, { -3029, 10, -4 }, { 11944, 10, -4 }, { -716, 10, -3 }, { 18072, 10, -4 }, { 41561, 10, -4 }, { 54351, 10, -4 }, { 38838, 10, -4 }, { 64419, 10, -4 }, { 48906, 10, -4 }, { 61697, 10, -4 }, { -31824, 10, -4 }, { -48504, 10, -4 }, { -5419, 10, -3 }, { -3626, 10, -3 }, { -19767, 10, -4 }, { -60698, 10, -4 }, { -44285, 10, -4 }, { -27046, 10, -4 }, { -32334, 10, -4 }, { -44972, 10, -4 }, { -24997, 10, -4 }, { -5112, 10, -4 }, { -72741, 10, -4 }, { -66963, 10, -4 }, { -69231, 10, -4 }, { -5403, 10, -3 }, { -38895, 10, -4 }, { -54116, 10, -4 }, { -1173, 10, -4 }, { -1697, 10, -3 }, { -8562, 10, -4 }, { 15895, 10, -4 }, { 14771, 10, -4 }, { 14605, 10, -4 }, { 18038, 10, -4 }, { -17884, 10, -4 }, { -5101, 10, -4 }, { -1763, 10, -4 }, { 34093, 10, -4 }, { 56604, 10, -4 }, { 29204, 10, -4 }, { 7434, 10, -3 }, { 46654, 10, -4 } }, y { { 33716, 10, -4 }, { -11992, 10, -4 }, { 3222, 10, -4 }, { 18213, 10, -4 }, { -7826, 10, -4 }, { -17199, 10, -4 }, { -6292, 10, -4 }, { -1348, 10, -4 }, { -3995, 10, -4 }, { 13718, 10, -4 }, { 3824, 10, -4 }, { 20943, 10, -4 }, { 25591, 10, -4 }, { -19496, 10, -4 }, { -12648, 10, -4 }, { 22555, 10, -4 }, { 40526, 10, -4 }, { -34437, 10, -4 }, { -41278, 10, -4 }, { -40095, 10, -4 }, { -56001, 10, -4 }, { -5772, 10, -4 }, { 3259, 10, -4 }, { 1066, 10, -4 }, { 14873, 10, -4 }, { 10483, 10, -4 }, { 24291, 10, -4 }, { 22096, 10, -4 }, { -5623, 10, -4 }, { -14712, 10, -4 }, { -1079, 10, -4 }, { 17884, 10, -4 }, { 15718, 10, -4 }, { 1639, 10, -4 }, { -65, 10, -4 }, { 18045, 10, -4 }, { 31555, 10, -4 }, { 22641, 10, -4 }, { -8525, 10, -4 }, { -14725, 10, -4 }, { 23482, 10, -4 }, { 12606, 10, -4 }, { 29613, 10, -4 }, { 43827, 10, -4 }, { 43428, 10, -4 }, { 46331, 10, -4 }, { -39785, 10, -4 }, { -35706, 10, -4 }, { -36151, 10, -4 }, { -23738, 10, -4 }, { -29818, 10, -4 }, { -46153, 10, -4 }, { -43572, 10, -4 }, { -57017, 10, -4 }, { -60537, 10, -4 }, { -61717, 10, -4 }, { -14502, 10, -4 }, { -7942, 10, -4 }, { 17277, 10, -4 }, { 8641, 10, -4 }, { 333, 10, -2 } }, z { { 4943, 10, -4 }, { -23563, 10, -4 }, { 6813, 10, -4 }, { 392, 10, -4 }, { -7122, 10, -4 }, { -3892, 10, -4 }, { -4054, 10, -4 }, { -15546, 10, -4 }, { -10516, 10, -4 }, { -16402, 10, -4 }, { 2277, 10, -4 }, { -3409, 10, -4 }, { 12517, 10, -4 }, { -924, 10, -4 }, { -11873, 10, -4 }, { 16542, 10, -4 }, { 10137, 10, -4 }, { -339, 10, -4 }, { 13114, 10, -4 }, { 16093, 10, -4 }, { 13283, 10, -4 }, { 275, 10, -4 }, { -1908, 10, -4 }, { -7023, 10, -4 }, { 5322, 10, -4 }, { -4905, 10, -4 }, { 744, 10, -3 }, { 2327, 10, -4 }, { -25597, 10, -4 }, { -8702, 10, -4 }, { -18322, 10, -4 }, { -24614, 10, -4 }, { -18816, 10, -4 }, { 4376, 10, -4 }, { 10674, 10, -4 }, { 4594, 10, -4 }, { -5503, 10, -4 }, { 20895, 10, -4 }, { 2815, 10, -4 }, { 8676, 10, -4 }, { 8072, 10, -4 }, { 20969, 10, -4 }, { 24221, 10, -4 }, { 741, 10, -4 }, { 10153, 10, -4 }, { 18185, 10, -4 }, { -8507, 10, -4 }, { -2163, 10, -4 }, { 21083, 10, -4 }, { -10018, 10, -4 }, { 18529, 10, -4 }, { 24832, 10, -4 }, { 7684, 10, -4 }, { 11316, 10, -4 }, { 23035, 10, -4 }, { 5657, 10, -4 }, { -939, 10, -3 }, { -12675, 10, -4 }, { 9588, 10, -4 }, { -8949, 10, -4 }, { 13093, 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 "04286CB700000003" }, { 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 { 536651, 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 { 50796, 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 { "11135609 201 18411700997956009913", "12390115 104 18335422404180068950", "12788726 201 17974549592541831602", "12988421 55 18261661632164982494", "13885169 86 18412832399226263652", "14251764 75 18411139099868636203", "14565420 104 18337115545039209099", "14739800 52 18123758556644183453", "14790565 3 18410290268434024544", "14849402 71 18192711146735471754", "15142526 21 18410856547134845515", "15183329 4 16343709854379539428", "16126227 98 18338803415288687920", "17980427 26 18266728108748090423", "18393751 57 18259991483104053953", "19304152 47 18261117344525717065", "21033648 29 18335147509446267752", "21401589 2 18335699468119377690", "21424621 283 18411420618122307680", "21756936 100 18341609356030170318", "23559900 14 8717954532775703045", "23845131 108 18260829272389458763", "24180151 214 18120621826064441599", "283562 15 18264198283428433679", "2838139 119 17988638610270126492", "3418910 222 17175742391351700716", "38570 142 18342466893505824662", "4058900 60 18336547127233853627", "4073 2 18191583259028144016", "508180 173 17203328940222690696", "5104073 3 18114172073765163218", "57634706 229 18339375153003543056", "59755656 520 18334572456270069494", "633830 44 18270957938759482983", "636775 72 18056470884803892696", "6703917 75 18262533579525440342", "7288768 16 18410011052473065543", "79837 15 18261113035977070091" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54643, 10, -2 }, { 1705, 10, -2 }, { 624, 10, -2 }, { 158, 10, -2 }, { 148, 10, -1 }, { 748, 10, -2 }, { 23, 10, -2 }, { -2657, 10, -2 }, { -317, 10, -2 }, { -238, 10, -2 }, { -449, 10, -2 }, { -177, 10, -2 }, { 43, 10, -2 }, { -126, 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 { 1098689, 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 { 3205, 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 { 3, 91, 28, 86, 78, 94, 81, 8, 21, 5, 50, 20, 83, 43, 2, 95, 54, 77, 74, 82, 14, 16, 96, 73, 47, 44, 18, 61, 24, 71, 37, 97, 56, 10, 65, 33, 84, 76, 17, 57, 88, 66, 26, 35, 64, 36, 90, 25, 42, 68, 22, 4, 89, 72, 32, 23, 45, 62, 49, 59, 15, 1, 63, 9, 31, 27, 39, 19, 79, 30, 85, 75, 12, 58, 87, 52, 70, 67, 93, 69, 92, 38, 51, 6, 34, 7, 48, 55, 40, 11, 53, 13, 80, 46, 41, 60, 29 } } } } }, 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 -0.18", "11 0.27", "12 0.27", "13 0.27", "14 0.36", "15 0.57", "2 -0.57", "22 0.69", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.18", "3 -0.57", "39 0.37", "4 -0.81", "5 -0.73", "50 0.37", "57 0.37", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "7 -0.55", "8 0.3" } }, { 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 { 112, 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 cation", "1 5 donor", "1 6 donor", "1 7 donor", "3 13 16 17 hydrophobe", "3 19 20 21 hydrophobe", "6 23 24 25 26 27 28 rings", "6 4 8 9 10 11 12 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }