443142
-OEChem-10012103483D
27 27 0 1 0 0 0 0 0999 V2000
-1.3259 -1.1598 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 2.0525 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 2.8738 0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1136 0.9467 -1.6620 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5703 1.5553 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3146 -3.2482 0.6323 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1261 -1.2505 0.4095 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8405 -2.2299 -0.3145 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3994 0.1464 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 -1.5630 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 0.5772 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 -0.2705 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9488 1.9598 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2669 -0.4182 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7260 0.7877 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7475 -0.7593 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 -1.6787 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2876 -2.7583 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1605 0.8057 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6538 -2.1682 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 0.1424 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8456 -2.8078 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9446 -3.8973 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4349 -1.6609 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4999 -0.1561 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6078 2.9660 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4259 1.7493 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 26 1 0 0 0 0
3 13 2 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 11 2 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 21 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
443142
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
11
12
16
10
13
5
8
7
6
14
9
2
15
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 -0.29
11 0.01
12 -0.15
13 0.71
14 0.09
15 0.71
16 -0.3
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.36
23 0.36
24 0.15
25 0.15
26 0.5
27 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 0.42
8 0.41
9 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 13 anion
3 4 5 15 anion
6 7 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
0006C30600000001
> <PUBCHEM_MMFF94_ENERGY>
42.8533
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.871
> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410853278443271454
10130415 120 17829330189948607251
104564 63 17477776684268636206
10608611 8 18408608045935151617
12654215 9 18338237046720237854
13380535 76 18054794159092115418
13464514 151 18339364059018549652
14614273 12 17909545399902141943
14648413 74 18337110073097899531
15219456 202 18410017653763835945
15490181 7 18337956799856851531
16945 1 18270689674949076442
18186145 218 18058465333869742292
18219364 16 18338525234657154721
19049666 15 18188777119794883177
20711985 344 17045722447646934830
21041028 32 17690000033658670921
21524375 3 18054509376853443322
21947302 44 18338791230576758171
220403 375 18054497278009522890
22802520 49 18261681363508549009
23402539 116 17549250884272455878
238 59 18197752553471678981
25 1 18270693051083248732
2748010 2 18337114561075005644
305870 269 18335975458707779018
31174 14 18338254682183301875
7364860 26 18339074895786583107
74978 22 18270681961525403479
81228 2 17532109314034183331
> <PUBCHEM_SHAPE_MULTIPOLES>
294.94
4.79
3.01
1.09
2.61
0.2
-0.12
-2.1
-0.18
-2.2
0.49
0.46
0.06
0.92
> <PUBCHEM_SHAPE_SELFOVERLAP>
614.245
> <PUBCHEM_SHAPE_VOLUME>
165.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$