4890
-OEChem-03112018283D
40 43 0 0 0 0 0 0 0999 V2000
-1.1272 4.6481 -0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4736 -2.4243 1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1025 -0.3593 0.5671 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -1.3252 1.7473 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0170 -0.4897 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1607 -1.5852 -2.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 -1.5609 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3238 -0.4669 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2852 0.8112 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 -1.3738 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 0.8136 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 -1.1068 2.4676 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8856 2.0199 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8824 -0.4327 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8469 2.0060 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1435 3.1959 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1406 -0.6892 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 3.1916 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 -0.2009 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1663 -1.4129 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4497 -0.4403 -1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3430 -1.6522 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4846 -1.1658 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 0.4925 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4744 -1.3495 -3.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8045 -2.3524 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2532 -2.3092 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 -1.3110 -3.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0141 0.3453 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8642 -1.3802 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7831 -1.8319 3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 -0.1153 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 2.1040 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 2.0148 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6524 4.1110 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4753 0.3371 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0825 -1.7939 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5571 -0.0686 -2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1497 -2.2157 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4002 -1.3535 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 12 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
4890
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
11
9
6
12
7
2
3
10
5
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 0.57
11 0.09
12 0.31
13 -0.15
14 0.28
15 -0.15
16 -0.15
17 0.09
18 0.18
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.1
25 0.1
26 0.1
27 0.1
28 0.1
3 -0.48
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.7
40 0.15
5 -0.19
6 -0.2
7 -0.2
8 0.4
9 0.12
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
6 17 19 20 21 22 23 rings
6 9 11 13 15 16 18 rings
7 3 4 9 10 11 12 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <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>
0000131A00000001
> <PUBCHEM_MMFF94_ENERGY>
93.0017
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383
> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18119825843769727752
116883 192 18272089353483558541
12160290 23 17981890735532872993
12202030 40 17130983145131016630
12553582 1 18409173181768600611
12617007 42 18342453781281834813
12788726 201 18194403295030138545
13149001 5 17972335159016682002
13681431 1 18270683202560065873
13911987 19 17972904689450591620
14004458 79 18195516000475343777
15475509 8 18200325299612794373
15664445 248 18341612633042490886
16945 1 18261388979035273736
17357779 13 17988357074804989437
17492 54 18127148565645796604
17921350 177 18194936704119267231
1813 80 18273501173647408119
18981168 100 14130780967796679734
20600515 1 18342161285250569299
20645476 183 17175501211277664260
20645477 70 18198054983836406615
20775530 9 17130165112527558558
21285901 2 17845361155750030677
22620623 9 17984718726678520932
23419403 2 17469086517930176739
23526113 38 18045799028373456632
23557571 272 17984971606042387264
23558518 356 18263098660067990116
23598288 3 17757287988946387291
238 59 17688565570574520703
26353 1 18340498814921324805
2748010 2 17392495680384511266
2803657 2 17609474060897859528
2838139 119 14924232685194755358
3323516 105 18042681883234486619
46194498 28 18268422624328600391
5262128 65 18341337789664148797
59444896 2 13134434488819711112
81228 2 18125992781056145817
9925002 15 17538551128916607528
> <PUBCHEM_SHAPE_MULTIPOLES>
459.37
6.43
3.94
2.2
4.4
6.51
0.23
-5.49
3.67
-0.21
0.18
-1.26
-1.94
0.37
> <PUBCHEM_SHAPE_SELFOVERLAP>
995.77
> <PUBCHEM_SHAPE_VOLUME>
251.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$