71544
-OEChem-10271504453D
44 44 0 0 0 0 0 0 0999 V2000
0.3602 -0.8583 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3116 1.1335 0.8503 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1048 0.3997 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4850 -2.9989 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2836 2.2271 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8670 1.1994 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 -1.6750 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0086 1.4442 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 0.7258 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1086 -2.7706 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3680 -3.9233 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 1.4110 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9931 2.6485 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 -0.2545 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1403 1.2816 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 -0.6917 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4624 0.8442 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9250 -0.1425 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 0.2116 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 -3.4853 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 3.1286 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8296 2.2632 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 1.1496 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 -1.1661 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -1.8721 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 2.0748 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2619 0.5302 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2728 -3.7236 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0738 -2.2592 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -2.1618 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 -4.8848 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9096 -4.1231 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3551 -3.4814 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1372 1.9786 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5232 0.4775 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7544 1.1565 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 3.2341 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 3.2686 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2967 1.7778 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 -0.6896 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 2.0486 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 -1.4603 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1315 1.2714 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9543 -0.4832 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
71544
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
26
34
37
38
32
7
5
21
13
17
27
24
30
18
14
4
10
28
33
25
31
6
12
2
20
19
9
16
22
29
36
3
11
15
23
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.56
3 0.56
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
6 0.14
7 0.28
8 0.28
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 10 11 hydrophobe
3 5 12 13 hydrophobe
6 9 14 15 16 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <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>
0001177800000001
> <PUBCHEM_MMFF94_ENERGY>
37.1153
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.408
> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17684939003432815934
12553582 1 17980198582879869759
12592029 89 18409446990481577114
12839892 36 18265315361028618082
13257819 37 17973181787612930590
13533116 47 18271800208475556507
13911882 115 18117579503149243211
15502722 9 18409449163302498830
15842332 3 18059569153666142839
1813 80 17982455888662156990
18785283 64 18260267443421981786
204376 136 18189055459139824365
20567600 347 18339644541958035446
20600515 1 17337020495847202208
20645477 70 18335968780476784439
21054139 6 18126834113636023143
21524375 3 18263073474210350704
2255824 54 18339080380528723083
23366157 5 18261676965314461786
23419403 2 17683288803598185802
23557571 272 16298659495872093853
23559900 14 18197488537563211403
23566358 27 18339086999283998103
23598291 2 18130227043510938293
25147074 1 18059846239318159015
42630746 31 18412543206361198222
458136 41 18408892853358123704
474 4 18408323319367595508
59755656 215 18335979783682044780
6138700 20 18340211791901720294
633830 44 18058732540633475108
7364860 26 18342456993753939158
81539 233 18334572468859117444
9841814 1 18191307065775115626
> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
9.09
3.9
1.18
6.7
4.06
-0.19
-4.12
-0.27
-6.73
-0.11
-0.29
0.11
-1.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
705.161
> <PUBCHEM_SHAPE_VOLUME>
215.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$