161271
-OEChem-10181902193D
40 42 0 0 0 0 0 0 0999 V2000
0.3275 -0.5230 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1756 -0.0736 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 -2.5278 -0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 2.1771 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 3.1839 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6498 -0.5015 -0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6417 0.8776 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 -0.3612 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 0.5973 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 0.9829 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 2.0668 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 -1.5049 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8148 -0.1628 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5786 0.3097 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 -1.4039 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 1.8404 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 1.2794 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -0.9343 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 1.0068 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4311 -1.2070 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3164 -0.2363 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8447 0.1564 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 -3.2497 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0748 -1.7923 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -2.4723 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 2.7105 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 2.2515 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 -1.7061 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5190 1.7649 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7378 -2.1917 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 2.8947 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 1.1053 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9191 0.2079 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6563 -0.6649 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8775 -2.6219 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 -3.6109 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9076 -4.1114 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6593 -2.5861 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8595 -1.9498 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1630 -1.8300 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 11 2 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
9 14 1 0 0 0 0
9 16 2 0 0 0 0
10 13 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
161271
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.08
11 0.47
12 -0.15
13 0.08
14 0.03
15 0.08
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.45
4 -0.53
5 -0.57
6 -0.36
7 0.09
8 0.08
9 0.05
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
6 1 7 8 9 11 16 rings
6 14 17 18 19 20 21 rings
6 7 8 10 12 13 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <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>
5
> <PUBCHEM_CONFORMER_ID>
000275F700000002
> <PUBCHEM_MMFF94_ENERGY>
103.9521
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707
> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18267867375347050659
10595046 47 18335707182698539836
10616163 171 18412829062320972198
10906281 52 18200609016525601125
11045515 52 18113053848179336725
11315181 36 18335423473990493544
11524674 6 16558745698615508822
11578080 2 16952800658546898623
12107183 9 17616250282978403714
12166972 35 17749675177090105156
12236239 1 18186804681881536748
12760667 363 18343580728902202269
12788726 201 18336823083182922745
13140716 1 18343025523049629241
13167823 11 18409166632244102182
13288520 33 18413108355211391533
13540713 4 18049428534375721553
13862211 1 18343580750493167813
14790565 3 17837218078188346665
15042514 8 18411986866452109825
15196674 1 18338799025794746292
15250474 111 18261948545087871882
16087824 20 18267021662359844221
17857418 61 18410008823859740514
18681886 176 18411416242220286232
18927931 339 18343871021536741567
200 152 18408041810421465112
21033648 29 16558171727707226034
21236236 1 18272089349325715097
21267235 1 18410299111565939219
221490 88 18120658187045708249
22950370 63 18338523048318269266
2297311 6 18201446856949011020
23402539 116 18413385440773626524
23522609 53 18051166779917132105
23557571 272 18131073697170628164
23559900 14 18339916133888236209
3004659 81 18187359943943633858
335352 9 18411979166293303077
34797466 226 17489592269299295300
4073 2 18041284356969614122
4214541 1 18410856538492280068
5104073 3 18272654571427327224
559249 180 18338232665573955951
59755656 215 18411137992073587734
59755656 520 16877663461167159219
67856867 119 18335985359235689436
7495541 125 17846214488727027752
7970288 3 18196932382069795678
9709674 26 18271251504037353126
> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
14.86
2.78
0.76
14.75
0.33
0.05
7.48
1.61
-2.61
-0.62
-0.37
0.02
-0.25
> <PUBCHEM_SHAPE_SELFOVERLAP>
1006.538
> <PUBCHEM_SHAPE_VOLUME>
248.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$