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Showing structure for CHEM016170: Prednimustine
34457 -OEChem-10111914403D 89 93 0 1 0 0 0 0 0999 V2000 -5.0195 -1.9184 3.7569 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -5.5477 -0.6849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 3.9487 -0.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -1.1989 0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 3.8688 1.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 3.4032 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5871 -2.7109 -2.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 3.7590 -2.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -3.1143 0.9965 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 1.8605 0.7368 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1151 1.9543 0.9792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7968 0.5876 1.1429 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5761 -0.2461 -0.1684 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2493 3.3749 0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3799 1.0750 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 2.9771 2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 -0.3082 -0.5719 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3416 -1.6282 -0.1325 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1108 3.9954 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 0.7672 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.1910 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 -0.5610 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 -1.3312 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 3.6897 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 -2.6238 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 -2.3240 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -1.6778 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 3.7718 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -2.6702 -2.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 -2.3818 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 3.4378 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 3.0522 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 2.4768 -2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 1.1902 -2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6541 0.0536 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7012 -0.8529 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -0.0920 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5754 -1.9050 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3554 -1.1440 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4025 -2.0505 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 -3.6398 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 -3.6871 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1179 -2.5624 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -4.2583 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 2.4239 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 0.0571 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 0.3404 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 0.9475 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 1.6417 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 3.4639 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 2.5122 3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -0.7065 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 4.1854 2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 4.9482 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 1.4142 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 1.2739 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 0.2171 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 1.0360 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 1.7950 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1085 -0.3636 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 -1.1531 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4915 -3.4582 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -3.0755 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 -2.1595 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 -2.5868 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 4.9170 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -1.2358 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8645 -1.4418 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 4.8030 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 3.0894 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 -3.1778 -3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 2.3442 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 3.9610 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4601 3.2250 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4062 2.2792 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 0.8651 -3.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8126 1.3926 -3.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6189 -0.7507 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 0.5983 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 -2.5975 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 -1.2096 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 -4.4715 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1521 -4.0742 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -4.4900 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -2.9472 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 -2.9860 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4754 -1.7156 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -4.7050 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -3.5118 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 3 14 1 0 0 0 0 3 66 1 0 0 0 0 4 17 1 0 0 0 0 4 67 1 0 0 0 0 5 24 2 0 0 0 0 6 28 1 0 0 0 0 6 31 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 47 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 29 2 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 40 2 0 0 0 0 38 80 1 0 0 0 0 39 40 1 0 0 0 0 39 81 1 0 0 0 0 41 43 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 42 44 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 34457 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 9 2 23 55 10 35 60 40 14 28 18 58 52 8 6 21 51 45 26 15 5 56 36 13 49 22 16 57 44 12 20 42 25 31 27 48 33 50 54 30 3 39 19 43 4 32 37 47 24 41 59 7 17 11 38 34 29 53 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.29 14 0.34 17 0.28 18 0.28 2 -0.29 22 0.14 23 -0.28 24 0.45 26 -0.29 27 -0.14 28 0.34 29 -0.14 3 -0.68 30 0.54 31 0.66 32 0.06 34 0.14 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 0.1 41 0.37 42 0.37 43 0.29 44 0.29 5 -0.57 6 -0.43 65 0.15 66 0.4 67 0.4 68 0.15 7 -0.57 71 0.15 78 0.15 79 0.15 8 -0.57 80 0.15 81 0.15 9 -0.84 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 10 11 14 16 19 rings 6 10 11 12 13 15 17 rings 6 12 13 18 20 22 23 rings 6 18 23 26 27 29 30 rings 6 35 36 37 38 39 40 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0000869900000001 > <PUBCHEM_MMFF94_ENERGY> 137.6035 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10169797 241 18411130377386137826 10462674 369 18260840327086515838 117089 54 18341607144580955709 11828042 183 17898604022476937074 12120059 20 18342173324692681312 12128747 34 18337662023550730439 12786520 15 18054536809084135811 1361 87 18409440371937344485 14040222 75 18196074565726858210 15351339 4 18118384173751111899 15361156 5 18342167856492763533 15399243 27 18055340586333042311 15448158 91 18341329002034948183 16067689 391 17914336779829977174 17627616 140 17758947139730297615 17852330 28 15620631202302599846 17909252 39 18340486785045255336 19315092 285 15336832137426467301 19611394 137 18270949182127781210 395649 100 18268432326960785502 4144715 1 18339356474121849819 42626532 9 18260550039084314259 437795 150 18194418714379775182 437795 96 18267568273270441991 4435113 14 18341324539579647996 484989 97 18201435823673789702 49967989 163 18338812095976827942 50080093 196 15812838853037173243 508706 21 18335125476290698949 54324442 115 18410851045382570311 613672 6 18342726421537425282 6695519 79 17339261734437696937 > <PUBCHEM_SHAPE_MULTIPOLES> 869.04 17.94 7.44 2.82 7.88 1.11 0.63 -17.03 -4.02 -5.47 0.09 -2.27 -0.28 8.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 1827.351 > <PUBCHEM_SHAPE_VOLUME> 489.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016170: Prednimustine
