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Showing structure for CHEM028007: Piperanine
5320618 -OEChem-09042105443D 42 44 0 0 0 0 0 0 0999 V2000 -2.7615 2.0644 -1.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 -1.9038 -1.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8336 -2.7216 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 0.2928 0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 -2.5515 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 -1.7671 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -1.9029 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0564 -0.2981 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 -0.4230 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 1.4665 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 2.0408 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2381 2.8108 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 3.3501 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 1.3248 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 2.7240 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 0.4529 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -0.8961 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 0.8643 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 -1.3631 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -0.5069 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -3.0574 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 -2.5877 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 -3.5857 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 -1.8473 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 -2.2020 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 -2.4318 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -2.0003 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3003 0.2508 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9109 -0.1938 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 -0.3094 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 -0.0008 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 1.9337 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 3.0461 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 3.3421 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 4.4326 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 3.2034 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 2.8501 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 0.8042 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 1.5620 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -0.8789 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 -3.6210 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -3.6938 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5320618 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 24 58 19 22 34 59 103 45 52 65 21 5 35 26 32 72 60 8 74 42 100 84 3 44 88 68 76 17 99 31 96 51 50 40 71 10 87 39 2 69 75 56 86 66 29 92 102 25 80 23 57 73 98 9 33 90 97 91 18 67 47 4 82 94 101 28 11 85 38 41 15 48 61 77 54 49 62 81 14 63 93 7 70 43 78 46 83 20 64 36 89 30 53 12 37 16 6 55 95 13 79 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.57 10 0.62 11 -0.14 12 0.14 13 0.14 14 -0.14 15 -0.29 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.56 3 -0.36 32 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 8 0.3 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 2 3 17 19 21 rings 6 14 16 17 18 19 20 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00512FAA00000001 > <PUBCHEM_MMFF94_ENERGY> 39.4494 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.603 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18262522614267964967 10616163 171 18265616661637630977 12156800 1 7990103501158171159 12506688 2 18412546517665458753 12553582 1 18337687381084981705 12633257 1 18408324384545683649 12712778 12 17183626490559631754 128993 33 9511454520181803419 13122387 1 17112976258271701331 1420 336 18193000317997398065 14223421 5 18336829783342427357 14251705 54 18411419531110258409 14251740 79 15823006062449389062 14251757 17 18189874484366403005 14251757 5 17261340011017774302 14848160 33 18263360446703002243 14916288 52 18267028262536667711 15475509 84 16892845806008895722 15635459 17 18263931106127773739 17138139 8 16117949605928772271 19930381 70 18337952393790079043 20397935 3 18191042122322264422 20645477 70 18265329702203993693 21285901 2 17824525586803042669 21315764 371 16557335166841425311 23184049 29 18336829671689036856 23559900 14 18410851053502291589 238 59 18122621923028245859 3797600 57 17273426194684354281 463206 1 17190661698798651711 5309563 4 17687193397496509771 9709674 26 18409164407255675607 > <PUBCHEM_SHAPE_MULTIPOLES> 409.58 7.27 4.21 1.28 4.95 0.41 -0.06 -3.02 -0.47 -1.49 0.54 -0.09 -0.41 0.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 866.128 > <PUBCHEM_SHAPE_VOLUME> 227.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028007: Piperanine
