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Showing structure for BMDB0006567 (Neolactotetraose)
21670519 -OEChem-12272223323D 93 96 0 1 0 0 0 0 0999 V2000 0.1534 -0.4106 0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 1.0500 0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0007 0.5477 -1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 1.3505 0.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 -0.7429 0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 -2.0541 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4248 -0.3764 0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -1.9428 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 1.6566 1.8737 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2126 -0.6334 -1.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1120 2.2378 -2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 1.3439 1.7678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 3.6649 -0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7388 1.1398 -1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9889 -1.2987 -0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1794 0.7336 1.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 4.0234 -0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3014 0.1115 -0.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 -2.4197 -2.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4939 -1.5202 2.9625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -3.1924 1.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 -2.5938 -0.4152 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 -1.3493 0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8651 0.3104 -0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3026 0.1666 -0.0199 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3408 -1.0943 -0.6136 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0193 -0.1886 -0.1886 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7824 1.3603 -0.5706 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5317 -0.6741 0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4779 1.6124 0.4457 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8110 0.0142 -0.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7983 2.1739 -0.0931 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1583 -0.1621 -0.0868 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1771 0.7626 -0.3559 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3407 1.0060 -1.3196 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9622 0.2364 1.1510 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9348 -1.1702 -0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2268 2.7624 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6640 1.0911 -0.5596 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8362 -0.1036 0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6005 -0.2408 1.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3899 0.6365 0.7784 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0725 3.5887 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0349 -0.3986 -0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2041 -1.4942 -2.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6739 -1.4645 2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 -3.4070 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -4.6491 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -1.4561 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 0.3528 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 0.1507 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 -1.2420 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -0.1587 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 1.3843 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 -0.8766 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 2.2346 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 0.0249 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7928 2.1779 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0020 0.7440 -0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0158 1.6485 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3879 0.2241 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9710 -0.5728 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 -2.1100 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 3.0865 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 2.8194 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5745 -2.8488 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7019 2.0224 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7488 0.0108 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4784 0.6554 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 1.6311 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 3.6208 1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 4.2855 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 -1.9232 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2286 -1.3437 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 -1.7918 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.2478 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 -0.6014 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 -1.9463 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7136 -2.3919 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5423 -1.4260 2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2510 2.1668 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 1.0542 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 3.3864 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5808 1.8990 -2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1366 -1.5028 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0801 0.9828 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2283 4.0292 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2125 1.0659 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5251 -5.2079 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -5.2794 -0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -4.3790 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8507 -2.0118 -3.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 -0.7146 3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 24 1 0 0 0 0 3 34 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 33 1 0 0 0 0 6 26 1 0 0 0 0 6 73 1 0 0 0 0 7 34 1 0 0 0 0 7 41 1 0 0 0 0 8 29 1 0 0 0 0 8 75 1 0 0 0 0 9 30 1 0 0 0 0 9 76 1 0 0 0 0 10 37 1 0 0 0 0 10 44 1 0 0 0 0 11 35 1 0 0 0 0 11 81 1 0 0 0 0 12 36 1 0 0 0 0 12 82 1 0 0 0 0 13 38 1 0 0 0 0 13 83 1 0 0 0 0 14 39 1 0 0 0 0 14 84 1 0 0 0 0 15 40 1 0 0 0 0 15 85 1 0 0 0 0 16 42 1 0 0 0 0 16 86 1 0 0 0 0 17 43 1 0 0 0 0 17 87 1 0 0 0 0 18 44 1 0 0 0 0 18 88 1 0 0 0 0 19 45 1 0 0 0 0 19 92 1 0 0 0 0 20 46 1 0 0 0 0 20 93 1 0 0 0 0 21 47 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 66 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 38 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 43 1 0 0 0 0 32 58 1 0 0 0 0 33 36 1 0 0 0 0 33 37 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 39 1 0 0 0 0 35 61 1 0 0 0 0 36 42 1 0 0 0 0 36 62 1 0 0 0 0 37 45 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 46 1 0 0 0 0 41 69 1 0 0 0 0 42 44 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 44 74 1 0 0 0 0 45 77 1 0 0 0 0 45 78 1 0 0 0 0 46 79 1 0 0 0 0 46 80 1 0 0 0 0 47 48 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21670519 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 6 25 20 11 19 33 22 24 32 27 14 2 21 26 31 3 8 30 29 17 7 10 23 9 13 4 16 12 18 28 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 62 1 -0.56 10 -0.56 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 -0.68 18 -0.68 19 -0.68 2 -0.56 20 -0.68 21 -0.57 22 -0.73 23 0.3 24 0.28 25 0.28 26 0.28 27 0.56 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.56 32 0.28 33 0.28 34 0.56 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 40 0.28 41 0.28 42 0.28 43 0.28 44 0.56 45 0.28 46 0.28 47 0.57 48 0.06 5 -0.56 6 -0.68 66 0.37 7 -0.56 73 0.4 75 0.4 76 0.4 8 -0.68 81 0.4 82 0.4 83 0.4 84 0.4 85 0.4 86 0.4 87 0.4 88 0.4 9 -0.68 92 0.4 93 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 16.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 39 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 17 acceptor 1 17 donor 1 18 acceptor 1 18 donor 1 19 acceptor 1 19 donor 1 2 acceptor 1 20 acceptor 1 20 donor 1 21 acceptor 1 22 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 10 33 36 37 42 44 rings 6 2 23 24 26 27 28 rings 6 4 25 29 30 31 32 rings 6 7 34 35 39 40 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 48 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 20 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 014AAA7700000001 > <PUBCHEM_MMFF94_ENERGY> 139.4143 > <PUBCHEM_FEATURE_SELFOVERLAP> 198.281 > <PUBCHEM_SHAPE_FINGERPRINT> 11135926 11 18412266113269189419 12098696 120 18410572877124203095 12133447 93 18263932037856609605 12522641 24 16486965216521412416 12664476 115 17895186697831371933 13560911 43 18334570231445771240 13811026 1 18272088275599403596 14040222 383 18408601435938733632 14117953 113 18411133636681240132 14118638 360 18338515218592732664 14937079 2 18410571812347288848 15131766 46 15070341314022519374 15890870 6 18407757023576810431 18608769 82 18335422391627495915 19315958 150 18131069359902291270 19611394 137 17895485842656732345 20105231 36 18409452483328738211 21781051 124 18113911488733705731 23559900 14 18271517693652413400 249057 3 18410009961920618020 3178227 256 18409169904829827651 335352 9 18411416219991257796 3383291 50 18410577300919497290 4625314 4 12613041603661582968 6523845 18 18186515510196727471 > <PUBCHEM_SHAPE_MULTIPOLES> 859.58 32.47 3.77 1.71 1.89 0.63 -0.15 -2.13 2.03 0.3 0.24 -0.03 0.59 4.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 1781.182 > <PUBCHEM_SHAPE_VOLUME> 477.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006567 (Neolactotetraose)
