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Showing structure for CHEM024243: Laurotetanine
267400 -OEChem-03252315133D 45 48 0 1 0 0 0 0 0999 V2000 0.1447 -2.5281 -0.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -3.0570 -0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 -1.2093 0.7636 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9272 1.3855 0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 3.3129 -0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 2.3387 0.1979 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5155 0.8919 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 2.5728 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 0.5871 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 -0.1338 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 1.6884 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 1.5588 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 3.0401 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8987 0.2318 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -1.4624 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -0.7461 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 -1.7646 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 1.9314 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 -0.6791 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2602 -0.2963 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 1.0054 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 -2.9253 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -3.7593 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7759 -1.9836 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 2.5088 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 2.4873 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 3.5881 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 1.4290 0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3035 1.7671 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 4.2535 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 3.0705 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 3.8274 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -0.9891 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 2.9487 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -1.6906 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -2.0772 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 -3.6772 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -3.3719 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4695 0.6336 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 -4.7749 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 -3.8178 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 -3.2716 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 -2.6367 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 -2.6060 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2425 -1.3379 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 267400 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 11 0.14 12 -0.14 13 0.27 15 0.08 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 24 0.28 3 -0.36 30 0.36 33 0.15 34 0.15 35 0.15 39 0.45 4 -0.53 5 -0.9 6 0.41 7 -0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 12 14 18 19 20 21 rings 6 5 6 7 9 11 13 rings 6 6 7 8 10 12 14 rings 6 7 9 10 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 9 > <PUBCHEM_CONFORMER_ID> 0004148800000001 > <PUBCHEM_MMFF94_ENERGY> 99.8762 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.842 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17259030405486672112 10411042 1 17978229357496442058 10493431 412 18124594447189825472 10616163 171 18411704305107259501 10906281 52 17621041958720683276 10967382 1 18338800134070615820 1100329 8 18411415138129192282 11578080 2 16662030457705324230 12035759 4 17983273109311335799 12107183 9 17981052916710802985 12403259 226 18117837703048823124 12553582 1 17764036769943085598 12592029 89 18338803428268093960 12633257 1 18123758552106467339 12788726 201 17332517377404121424 12839892 36 18266160915603584216 13140716 1 18123747548368372640 13583140 156 17025123436587019992 138480 1 18266178327564389056 14117953 113 17910952440253149871 14178342 30 18054488473490155098 14223421 5 18408321077378985645 14787075 74 17771909604116522865 14790565 3 18192723460343678612 14844126 61 17180240011793491858 14863182 85 18045231680352717621 14866123 147 18123460846838572730 14955137 171 18338789023712817234 15196674 1 18410294735152786457 15927050 60 18195527220006295086 16945 1 18339634650695740876 17492 89 18410293614525447227 19591789 44 18339082721512330572 19930381 70 18409728465062720081 20028762 73 17983858070951335758 20645477 70 18410006607609188613 20681677 76 18335979783760932063 20775438 99 17686850092086061381 20905425 154 18337677395343852516 21197605 99 17833846232597888187 21267235 1 18337963409858460137 21524375 3 18055923331452586824 221490 88 18336272262127499899 2334 1 18339359665419791748 23366157 5 18186805772428579424 23419403 2 17897428511423613692 23558518 356 17833826454341099964 23559900 14 18338792295522925897 238 59 17975656611734875373 2748010 2 18267575806912000652 3091708 16 9184246457263321496 335352 9 17904763280546959517 33824 294 18338236080141593144 350125 39 18411141333362821872 4409770 3 17034153395031263540 5104073 3 18409169913567520705 58807428 26 18123736806908607064 59755656 215 18336547235130158557 6438718 38 17268080463776596910 7364860 26 18411702045622379760 9709674 26 18335145297480315603 > <PUBCHEM_SHAPE_MULTIPOLES> 465.45 7.83 4.47 0.82 6.99 1.58 -0.09 0.09 1.02 -3.74 -0.14 0.01 0.42 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1025.848 > <PUBCHEM_SHAPE_VOLUME> 250.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024243: Laurotetanine
