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Showing structure for CHEM011852: 1,3-Propanediamine, N,N-bis[3-(dimethylamino)propyl]-N',N'-dimethyl-
118456 -OEChem-10101916283D 55 54 0 0 0 0 0 0 0999 V2000 -0.0111 0.0373 -1.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -3.8164 0.6818 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 2.2834 0.7248 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 1.4757 0.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -0.8974 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3086 1.3986 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -0.3618 -1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 -2.3237 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 1.8495 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 0.5601 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -2.4329 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 1.8286 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 0.5942 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 -4.2850 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -3.9487 2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 1.3913 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 2.3629 2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 2.8468 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 1.4375 2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 -0.8979 -2.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 -0.6418 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 1.4855 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 2.1247 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -0.3814 -2.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -1.3628 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -2.7187 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 -2.9510 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 1.2817 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8281 2.8854 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3205 1.5467 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 0.1772 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -1.7743 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -2.0926 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 0.8267 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0422 2.4992 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 0.9138 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 -0.4256 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -5.2573 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 -3.5949 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -4.4683 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 -4.9966 2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -3.6264 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -3.3573 2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9582 0.3361 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 1.6329 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 1.5213 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 3.0524 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 1.3860 2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 2.7591 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 3.1990 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 3.5341 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 2.9629 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 2.0543 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 1.7926 2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 0.4174 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 118456 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 23 17 26 14 38 34 49 45 41 9 8 13 11 48 18 47 32 33 21 36 28 1 44 35 40 43 24 39 37 6 27 42 25 7 4 46 20 30 19 5 15 12 31 2 16 10 29 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.81 11 0.27 12 0.27 13 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.27 19 0.27 2 -0.81 3 -0.81 4 -0.81 5 0.27 6 0.27 7 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 2 cation 1 3 cation 1 4 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001CEB800000003 > <PUBCHEM_MMFF94_ENERGY> 36.3221 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.3 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 18409736196394489896 12160290 23 17978228584153786302 12788726 201 17542226108924716102 13135754 10 17829340421108936070 13275264 69 17257087598019488566 13533116 47 17900566497005238545 13583140 156 18122918534124205569 14178342 30 18336560386314926125 14251757 17 15051437384107848888 21524375 3 18059857298247646861 23419403 2 16909527385681205294 238 59 9429648716202622251 345986 75 16673608109277460667 539174 4 17480811495333142978 81228 2 17905606957867594742 9981440 41 17200779271631932480 > <PUBCHEM_SHAPE_MULTIPOLES> 371.09 5.8 5.59 2.28 1 7.83 0.53 -7.87 3.35 -0.92 3.05 0.01 -0.03 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 682.974 > <PUBCHEM_SHAPE_VOLUME> 237.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011852: 1,3-Propanediamine, N,N-bis[3-(dimethylamino)propyl]-N',N'-dimethyl-
