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Showing structure for CHEM028843: 3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid
131751635 -OEChem-09042106303D 37 39 0 1 0 0 0 0 0999 V2000 -0.2551 -4.5328 -0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1116 -3.5676 0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 1.8195 0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 3.0531 0.8119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -1.1460 -0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 1.6085 -0.5433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 0.1709 -0.6873 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4011 0.4202 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 -0.5397 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 -2.2109 -0.4534 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8998 -1.9539 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 1.2384 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 0.0943 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 1.4411 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 0.9961 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -3.4811 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 -0.3413 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 2.3726 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 0.5810 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 1.9165 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3019 2.0609 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 0.1514 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -2.3079 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -2.6300 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 -2.1580 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 -1.0692 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 1.2965 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 2.2260 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 2.4823 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 0.0368 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 0.9945 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -1.3795 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 3.4127 -0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9169 0.2499 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 2.6158 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -5.3762 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 2.5263 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 36 1 0 0 0 0 2 16 2 0 0 0 0 3 21 1 0 0 0 0 3 37 1 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751635 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 27 32 9 20 24 17 26 30 29 7 11 14 10 15 28 19 21 3 5 6 31 16 12 22 23 4 13 8 18 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.65 10 0.33 11 0.18 14 -0.15 15 0.06 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.66 26 0.36 29 0.27 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 36 0.5 37 0.5 4 -0.57 5 -0.9 6 0.03 7 0.45 8 -0.33 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 1 2 16 anion 3 3 4 21 anion 5 6 8 9 13 14 rings 6 13 14 17 18 19 20 rings 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 270 > <PUBCHEM_CONFORMER_ID> 07DA5ED300000001 > <PUBCHEM_MMFF94_ENERGY> 33.9686 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.26 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18339636733987299813 10411042 1 17474388457631511590 10493431 412 18410290306946513244 1100329 8 18265609888638183954 12107183 9 18335690608498567514 12390115 104 18270134490312422033 12532896 13 18412546509064734543 12788726 201 17829906673243504574 13140716 1 18264205820520616003 13540713 5 17970060261686582324 138480 1 17474106501623218743 13955234 65 18049731711537297203 14178342 30 18192414493634039128 14787075 74 18202278122263040601 14790565 3 18410297969363926412 15778101 99 18338799039582410332 15906896 17 18199743807447072431 15927050 60 18412544280082897958 17138139 8 17769334462522782295 18785283 64 18192430757963259770 19591789 44 17905889176411892814 19784866 9 18198901414131520665 20157964 124 18121776137485830309 204376 136 18410573959735380613 20510252 161 18052258685288857786 20739085 24 17973169435065778532 21033650 10 17559699302843096440 21041028 32 17756995879736717963 21049683 118 18193809691852681961 21054139 6 18270664429964377797 212916 134 18271507733233169464 21307412 95 17914641409697904790 21524375 3 18201434740598550621 22182937 141 18339361971405948472 22950370 63 9007050288449349049 23558518 356 17972597968392513232 23559900 14 18342736339408104812 23598288 3 18126562551665397334 23845131 108 18334857178616439899 283562 15 17902503019695342658 3091708 16 9266996810170754963 335352 9 18410854322863876374 4340502 62 18411986828209101069 474 4 18340204068907015081 474229 33 18410012165586876907 5104073 3 18191008188471792624 58807428 26 18336536115038024530 59755656 520 18409726257512905212 633830 44 18129379306908099949 77188 2 17186157012127583439 7832392 63 18336823195448274564 79837 15 18409453583235284091 8272917 22 18124598583327324781 9709674 26 18270118041173150302 9981440 41 18410296865941921209 > <PUBCHEM_SHAPE_MULTIPOLES> 398.73 9.01 4.49 0.73 0.81 5.12 0.01 -9.61 1.64 4.23 0.45 0.05 -0.05 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 866.09 > <PUBCHEM_SHAPE_VOLUME> 216.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028843: 3-Carboxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-propanoic acid
