639521
-OEChem-12282221333D
23 24 0 0 0 0 0 0 0999 V2000
1.1847 -0.8374 -0.1469 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 1.0993 -0.4016 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4327 0.2682 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 0.0479 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5252 -0.6635 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9559 1.5327 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1462 0.5574 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 1.6715 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5350 -1.1644 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 -1.8805 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 -1.3069 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 -0.2477 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0665 0.9236 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3331 2.4051 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 0.6531 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 2.6456 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9277 -1.9922 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9864 -1.7565 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0011 -2.0649 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 -2.7655 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3805 -2.2407 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7842 -0.3360 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 1.7793 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
2 4 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 6 2 0 0 0 0
4 9 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
639521
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 0.14
11 -0.15
12 -0.15
13 0.16
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.62
21 0.15
22 0.15
23 0.15
3 0.31
4 0.31
5 0.17
6 -0.15
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 3 5 6 7 8 rings
6 2 4 9 11 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <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>
0009C22100000001
> <PUBCHEM_MMFF94_ENERGY>
36.8213
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18339641131674595282
10608611 8 18409161138664679309
10922523 26 18407758148889546173
11471102 20 18413103961407035276
11769659 78 18341609330355298959
12032990 46 18410297990568990351
12932764 1 17632292436257372545
13296908 3 18409731763560855427
13571099 22 18342457023612910460
14144814 61 18411982463931328961
14325111 11 18409728482395693345
15219456 202 18410572911499395393
15442244 35 18269559338393680336
16945 1 18267584804393673484
17844478 74 18260274083288414673
17990270 104 18410011057026294282
18186145 218 18113896027025357197
19591789 44 16181029042953707720
19973954 147 18409730681340048489
200 152 17917985097107638831
20201158 50 18411418410108145314
20279233 1 18408884065854932075
20645477 70 18343016675132058911
20671657 53 18271253699071414398
20871998 22 18057893437837385118
21501502 16 18411422821192506569
21501925 9 18411971447793960362
221490 88 18337117855642404530
23402655 69 18342167861109282293
23559900 14 18337948979475311746
2748010 2 18408882957742794229
5104073 3 18410575089264008809
57812782 119 18408599279611371425
581208 293 18269832171996171152
69090 78 18340762724061887079
7364860 26 18342738554936061344
8809292 202 18334019375697768259
93112 12 18409448076718049055
9709674 26 18336549425057603387
> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
6.39
1.8
0.68
1.24
0.1
0.01
1.24
-0.35
-0.98
0.02
0.07
0.01
0.65
> <PUBCHEM_SHAPE_SELFOVERLAP>
557.564
> <PUBCHEM_SHAPE_VOLUME>
139.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$