5319350
-OEChem-09042105353D
42 45 0 1 0 0 0 0 0999 V2000
-0.8459 -0.0908 1.8443 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 -1.8888 -0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9036 1.7652 1.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5491 1.1255 -0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4603 -0.6521 -1.9890 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 1.3760 -0.6147 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4303 -2.2284 0.7733 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1684 -1.1133 1.6495 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5316 -1.4674 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6009 -2.8530 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4056 -0.4861 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 -0.2793 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 -0.8972 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3434 -1.8058 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 0.6099 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0715 0.5405 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 -0.2649 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3552 -0.9160 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 0.2836 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 1.1574 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6524 0.7584 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8090 2.6828 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2220 2.1196 -1.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4983 2.5243 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 -2.9986 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4335 -1.5243 2.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3295 -3.4400 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1203 -3.5450 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2111 -2.7393 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7145 0.8719 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0022 -1.1642 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 1.9534 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2589 -0.1386 -2.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2169 3.6915 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 2.6472 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1653 2.4770 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1195 2.7110 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8953 1.6521 -2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4415 2.7866 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0491 3.3243 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 2.2754 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4570 2.8759 -1.8160 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 13 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 19 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 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 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5319350
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
8
1
9
3
4
5
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.28
11 -0.14
12 0.08
13 0.08
14 -0.15
15 0.08
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.28
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.36
5 -0.53
6 -0.36
7 0.14
8 0.42
9 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
5 1 7 8 9 12 rings
6 11 13 16 17 20 21 rings
6 2 7 8 10 11 13 rings
6 9 12 14 15 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
3
> <PUBCHEM_CONFORMER_ID>
00512AB600000002
> <PUBCHEM_MMFF94_ENERGY>
107.3828
> <PUBCHEM_FEATURE_SELFOVERLAP>
51.151
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342448253585292529
10764073 3 16904084485623877226
11552529 35 12757727498745071680
11640471 11 17749935760955692538
11796584 16 13470408829419230677
12251169 10 11891339720689590635
12363563 72 11024105451613965239
12670546 177 17489592272544112676
12714826 92 10735892672006653634
12824470 246 12175632779966788830
12892183 10 13551736418733213703
13103583 49 8718556068034466269
13134695 92 17317589986296235858
13544653 18 10807935929786436962
13965767 371 16950834813207481918
14739800 52 17755562078616056376
14790565 3 17845092866787428017
14957384 54 17967808392710243676
15163728 17 18333453144531478454
15475509 35 11238558679890429581
16945 1 18059852822981388651
1813 80 11311780617575516522
18186145 218 18202563994590008355
18981168 100 17242469221756302075
19765921 60 18042107818048199859
200 152 15625951979566450234
20361792 2 12607401096184407699
20715895 44 17466756331354532205
20775530 9 12463027484205858748
21731516 1 11527946763732823018
21756936 100 14997722956048067518
21864079 5 17894910736954222556
22182313 1 17700118087312596363
22907989 373 18051705635024102526
23227448 37 18187648058924077213
23503958 8 10880002379682880783
23557571 272 18268151044413752675
23559900 14 18130501955851973938
238 59 17775279491238388958
2748010 2 17339826882938898683
2838139 119 18044095885680534572
3472631 163 18113609093356424885
4028521 119 18413102866443627797
474 4 18259983751751380035
5262128 65 16702032979967757194
58807428 26 11386911213996333269
7808743 9 18187361081630140557
9981440 41 18336259158631011162
> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
8.39
2.83
1.87
1.94
0.32
-0.01
6.53
-4.55
-0.48
-0.44
0.1
0.52
-0.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
1020.275
> <PUBCHEM_SHAPE_VOLUME>
244.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$