131752137
-OEChem-03252314253D
56 59 0 1 0 0 0 0 0999 V2000
-2.4879 -0.9256 -2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7141 1.4680 -0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4747 1.0262 1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7396 -1.4146 1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1683 0.5315 0.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 -0.5418 -1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1509 -1.2381 0.2409 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9867 -0.8260 -0.9495 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9959 -0.1504 0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6812 0.4175 -0.5306 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2577 -1.0834 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 -1.7697 -1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 -0.0350 0.8184 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6447 1.2740 0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0389 -0.1657 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6347 -2.6768 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2165 -0.4191 1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 0.9462 -0.6651 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6812 2.4091 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5586 2.2779 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 3.4683 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 -0.2140 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1799 -0.6047 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5728 -0.8553 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5442 -1.2917 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1130 0.3932 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4651 0.7480 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 -0.8157 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 -2.0339 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4211 -2.8325 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 -1.5081 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2276 -0.5332 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0529 1.4267 1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4932 0.0074 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5155 -1.1453 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 -2.8364 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4564 -3.3890 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 -2.9655 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 0.4723 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 -0.7552 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 1.0975 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0383 3.3970 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7835 0.6394 2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2417 -1.5666 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 3.3377 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7287 3.5905 -1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 4.3982 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2468 0.1975 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8133 -1.5062 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5055 -1.6616 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6591 -0.5143 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1874 -2.2017 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5337 -1.5053 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1636 1.2440 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1228 0.2122 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4908 0.6841 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 17 1 0 0 0 0
4 44 1 0 0 0 0
5 18 1 0 0 0 0
5 22 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 18 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131752137
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
33
25
4
36
30
32
31
27
2
16
12
13
17
3
26
5
10
11
23
19
8
18
15
29
9
6
20
21
22
7
34
24
28
35
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.3
10 0.38
12 -0.05
13 0.28
14 0.42
17 0.28
18 0.42
19 -0.29
2 -0.56
20 -0.28
21 0.14
22 0.66
23 0.06
3 -0.68
30 0.1
31 0.1
4 -0.68
42 0.15
43 0.4
44 0.4
5 -0.43
6 -0.57
7 0.09
8 -0.04
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
3 24 25 26 hydrophobe
6 9 14 15 18 19 20 rings
8 2 7 8 9 10 11 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
26
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
07DA60C900000001
> <PUBCHEM_MMFF94_ENERGY>
93.1569
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.758
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343304803181591053
10863032 1 18123203560933115185
10906281 52 18266482995549315916
11045977 3 15697995245619871882
11315181 36 17775562057368946842
11370993 144 16271656576857311422
11578080 2 17274528945213916081
12236239 1 17603590703606676568
12516196 113 18410574007301631320
12553582 1 18334568036611130218
12760667 363 18335130952674675130
12788726 201 18268988687822529400
13009979 54 17845655996548544287
13140716 1 18339652255619007361
13540713 5 18057330698226721325
14142880 1 18127982901471461721
14713325 29 16371001837525302333
14840074 17 18202286892343647030
15183329 4 9439409043343954472
15209289 33 18113905978417168059
15849732 13 18201443554330079097
16945 1 18115293579640568385
17349148 13 18040437668596744534
17492 89 18049441740419553122
17980427 23 17560801069254388588
1813 80 18412273830608340140
18186145 218 17676763292149649037
18927931 339 18411984624737930230
19141452 34 17917716790110417007
200 152 18187081741906063102
20600515 1 18271257074741811044
21403212 168 18270411473723967593
21424621 283 15911943621564133811
23366157 5 17972042697846418436
23402539 116 18411695474601809870
23493267 7 14635133621789349669
23559900 14 18335699507528918672
25147074 1 18200603630067205125
296302 2 14117803496472897281
314173 85 18341897368548264772
335352 9 18408042910049267621
34934 24 18265051327993230141
5104073 3 18270407203566152272
5283173 99 17967806116520300932
70251023 43 18195230325664300055
7226269 152 18334857173799395344
> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
11.01
2.54
1.59
18.2
1.65
-0.23
-4.36
0.57
-0.19
-0.07
-1.19
-0.61
-1.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
1062.28
> <PUBCHEM_SHAPE_VOLUME>
273.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$