1002
-OEChem-09292107353D
21 22 0 1 0 0 0 0 0999 V2000
1.0500 2.3336 -0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3533 -1.4673 0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3755 -1.1240 -0.4644 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 0.6454 0.3367 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5798 -0.0035 -0.9039 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8125 -0.0716 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3622 1.1543 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -0.7294 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 -0.5863 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0895 0.3799 0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 -0.6495 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 0.3166 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 -0.1981 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6230 0.0567 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1631 -2.0925 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1569 1.2095 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6338 -0.9426 -2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 0.7683 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9374 -1.0509 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 0.6636 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4299 -0.2487 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 8 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 12 2 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
1002
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
15 0.37
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 -0.73
4 -0.49
5 0.5
6 -0.14
7 0.57
8 0.69
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
5 3 4 5 7 8 rings
6 6 9 10 11 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
5
> <PUBCHEM_CONFORMER_ID>
000003EA00000001
> <PUBCHEM_MMFF94_ENERGY>
29.7779
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410290311447033558
10857977 72 15913047655412546323
12202030 40 17168722928097498331
12251169 10 17846494803466527658
12696612 119 18342747316168185349
12932764 1 18334585676057619637
13296909 8 17346024576639246569
13538477 17 17774440606874227695
13764800 53 15482410693700453955
13839132 238 15266796402952243561
14144814 61 18272654558130779511
15775835 57 17632021934885206281
16945 1 18335982064066773932
20201158 50 17313101921412204250
20279233 1 17022897982065382915
20361792 2 18335420127941925318
20559304 39 17846789524021976929
20671657 53 16371576878049356646
20711985 344 17170097154397360004
20715346 28 17023186088693125061
20871998 22 18268996371687826662
21524375 3 17695070289749390204
22445834 79 18130227060195279579
23557571 272 14764350491696413757
2748010 2 17482009842869666709
3248919 1 17846786221492871919
369184 2 18408888460107564235
57812782 119 17749382702522716275
7364860 26 15625117312411644751
77492 1 18131634521072702189
81228 2 17827917317728461140
> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
5.23
1.4
1.16
0.52
0.47
-0.1
-1.34
-1.28
-0.93
0.17
0.42
0
-0.84
> <PUBCHEM_SHAPE_SELFOVERLAP>
533.345
> <PUBCHEM_SHAPE_VOLUME>
135.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$