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Showing structure for BMDB0002160 (Harderoporphyrinogen)
193825 -OEChem-09032120193D 87 91 0 1 0 0 0 0 0999 V2000 -4.5347 1.9111 -0.8594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 7.4807 0.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2888 -0.0631 -2.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 0.5139 -1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 6.1824 -0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8327 -0.9637 -0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 0.8879 -1.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 -1.3949 -0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 1.1991 2.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -1.8625 2.9546 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 -0.7020 -1.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7442 2.4146 1.2254 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8468 -0.8833 -2.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 2.2673 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 1.0385 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 -0.3816 -1.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 -1.3303 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -0.1057 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 2.6119 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -2.2443 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 -1.0032 -1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -3.1762 2.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5362 -3.1653 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 -2.2694 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 0.8458 2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 1.6632 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 -0.3283 3.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -0.8658 -2.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 -1.5724 2.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 -3.4588 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 -0.4520 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 3.7849 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -2.5181 2.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -2.3719 -2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8006 -3.1515 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 1.4565 2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 0.6239 -2.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 5.1119 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0069 -0.1151 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -2.3832 1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -4.6514 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1372 0.9853 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 6.2885 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4453 -0.4458 -1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -5.4076 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 0.3584 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 3.2523 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 -0.3475 -3.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -1.9441 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 3.1495 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 2.2623 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 -3.9207 3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 -4.1833 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4206 -2.8876 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 1.5763 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 -0.0237 4.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 -0.5738 3.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 -1.4236 -3.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -1.0802 -3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 0.0681 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 -1.5175 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 3.7825 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 3.7001 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 -2.4795 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -2.6425 -3.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 -3.0974 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 -4.2025 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5089 -2.9756 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3347 -2.9868 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 0.5679 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 2.3024 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 1.3316 3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 0.9203 -3.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 1.2215 -2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 5.1804 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 5.2093 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 -0.6694 -3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 0.9574 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 -2.6699 2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -2.9958 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 -1.3525 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -4.9536 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -6.3018 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -5.1882 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0825 2.1422 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 8.2341 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2244 -0.2617 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 1 85 1 0 0 0 0 2 43 1 0 0 0 0 2 86 1 0 0 0 0 3 44 1 0 0 0 0 3 87 1 0 0 0 0 4 42 2 0 0 0 0 5 43 2 0 0 0 0 6 44 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 55 1 0 0 0 0 8 11 1 0 0 0 0 8 20 2 0 0 0 0 9 12 1 0 0 0 0 9 25 2 0 0 0 0 10 22 1 0 0 0 0 10 29 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 47 1 0 0 0 0 13 16 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 18 2 0 0 0 0 16 21 2 0 0 0 0 17 24 2 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 26 2 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 36 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 37 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 30 33 2 0 0 0 0 30 41 1 0 0 0 0 31 39 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 38 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 40 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 42 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 43 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 44 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 41 45 2 0 0 0 0 41 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 193825 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 41 47 4 30 75 34 103 21 85 69 124 54 66 141 137 13 131 60 78 142 87 79 65 42 2 61 43 67 49 12 121 107 111 6 130 36 86 63 18 117 68 98 57 82 77 93 96 138 90 146 106 39 132 145 108 15 113 64 70 20 101 119 45 53 139 83 144 26 148 127 14 122 133 9 72 94 1 33 22 126 52 71 134 112 37 56 95 115 17 48 80 147 123 8 89 32 105 46 140 40 16 55 84 24 100 129 88 51 99 5 143 135 29 62 92 81 118 44 104 50 136 128 109 76 110 10 97 114 74 58 31 3 102 28 125 59 27 38 35 116 91 120 25 19 73 11 7 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.65 10 -0.7 11 0.38 12 0.38 13 0.18 14 0.18 15 -0.33 16 -0.33 17 -0.28 18 -0.18 19 -0.28 2 -0.65 20 0.37 21 -0.18 22 0.38 23 0.06 24 -0.12 25 0.37 26 -0.12 27 0.12 28 0.14 29 0.37 3 -0.65 30 -0.14 31 0.18 32 0.14 33 -0.12 34 0.18 35 0.14 36 0.14 37 0.06 38 0.06 39 0.06 4 -0.57 40 0.14 41 -0.15 42 0.66 43 0.66 44 0.66 45 -0.3 5 -0.57 55 0.27 6 -0.57 7 0.03 8 -0.7 82 0.15 83 0.15 84 0.15 85 0.5 86 0.5 87 0.5 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 45 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 1 9 acceptor 3 1 4 42 anion 3 2 5 43 anion 3 3 6 44 anion 5 10 22 29 30 33 rings 5 7 15 16 18 21 rings 5 8 11 17 20 24 rings 5 9 12 19 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 45 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0002F52100000029 > <PUBCHEM_MMFF94_ENERGY> 64.3773 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.606 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 18269270158631132744 11421498 54 18191857938216923981 11578080 2 16828716777175560619 12156800 1 17341795738976113923 12788726 201 18268143154437394117 14114206 34 18411424990272342868 14856354 85 15229887331217940736 15975801 100 17982172223500227321 21304303 282 18191315875227422864 21987440 362 17465048965473360776 25019877 29 15528014428805494490 35225 105 17111072110132561515 469060 322 17346335786524250262 550186 7 16673859381818207817 5951187 136 18050818278207567549 > <PUBCHEM_SHAPE_MULTIPOLES> 870.94 9.37 7.92 3.77 5.35 13.89 0.57 -3.72 -11.67 -0.16 4.85 0.27 -1.46 2.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1866.344 > <PUBCHEM_SHAPE_VOLUME> 481.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002160 (Harderoporphyrinogen)
