9548632
-OEChem-10012103403D
22 22 0 1 0 0 0 0 0999 V2000
1.8650 -1.3862 0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5342 0.1517 0.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9186 -0.4276 -0.7808 O 0 5 0 0 0 0 0 0 0 0 0 0
3.7731 1.2556 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -0.0678 -0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5057 -0.0098 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 -0.0732 0.3744 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2249 -1.1895 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1404 1.2245 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5789 -1.1348 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4942 1.2790 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 0.0994 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3302 0.2789 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1877 0.7914 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 -0.9550 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 0.6066 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7426 -2.1577 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5908 2.1509 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1278 -2.0611 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9830 2.2435 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 -1.9997 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8718 -0.7556 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
4 13 2 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
5 15 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
9 18 1 0 0 0 0
10 12 2 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
M CHG 1 3 -1
M END
> <PUBCHEM_COMPOUND_CID>
9548632
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
6
4
5
3
9
7
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.15
11 -0.15
12 0.08
13 0.91
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.4
22 0.45
3 -0.9
4 -0.9
5 0.14
6 -0.14
7 0.17
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
6 6 8 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0091B35800000001
> <PUBCHEM_MMFF94_ENERGY>
28.6403
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18272086076349469980
11031198 65 16057167198316312724
11062470 55 14562531781911049981
11132069 177 18409726291751349885
12119455 92 17131833136328091669
12251169 10 18408042926843936813
12932764 1 18335692828300352726
14144814 61 18334571317623291680
14325111 11 18410572846990451004
15219456 202 17988369160832443127
15775835 57 18411136930947211371
18186145 218 18412542111439975884
200 152 14056713560786495340
20510252 161 18272091544085554657
20528008 55 18412821395814599509
20645464 45 17989495108368878807
20653085 51 13829839245121840083
20871998 184 18200597015912528071
22445834 79 18041275478649538883
22485316 2 13118285892754327489
23402539 116 18272364279209571221
449060 50 18410011056768006812
7364860 26 18268709411932585174
74978 22 13470112038784067886
> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
7.32
1.31
0.84
1.85
0.01
-0.02
0.85
1.12
-0.24
0.1
0.33
-0.04
0.14
> <PUBCHEM_SHAPE_SELFOVERLAP>
505.037
> <PUBCHEM_SHAPE_VOLUME>
139.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$