134159947
-OEChem-12252221463D
41 44 0 0 0 0 0 0 0999 V2000
6.1256 -0.4050 -0.3968 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 1.2754 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3443 -1.1585 -0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4331 -2.3234 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1688 0.6551 0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 3.5402 0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 1.9416 -1.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8294 -0.9226 2.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6389 0.0075 0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8649 -1.7470 0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0014 -0.1116 -1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1978 0.0256 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5171 -1.1417 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4820 1.2908 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4148 0.0704 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6624 0.0423 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0563 -1.1026 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2883 -2.3676 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0447 0.2226 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6287 -2.3406 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1436 2.4514 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3441 1.1915 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 2.4827 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 -0.4274 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 1.0176 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1011 1.1628 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1439 -0.2825 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4753 -3.5598 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8150 0.5128 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7571 -3.3100 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 3.3954 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4274 1.2185 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2399 -1.0430 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1620 1.5236 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1465 -3.6732 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8739 -4.4712 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0834 -3.4774 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5273 -2.1908 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0915 2.3093 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2024 -1.4268 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3599 -0.5350 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
1 10 2 0 0 0 0
1 11 2 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 17 1 0 0 0 0
4 38 1 0 0 0 0
5 29 1 0 0 0 0
6 23 2 0 0 0 0
7 26 1 0 0 0 0
7 39 1 0 0 0 0
8 27 1 0 0 0 0
8 40 1 0 0 0 0
9 41 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
14 21 2 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 22 2 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 28 1 0 0 0 0
21 23 1 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
24 27 1 0 0 0 0
24 33 1 0 0 0 0
25 26 2 0 0 0 0
25 34 1 0 0 0 0
26 29 1 0 0 0 0
27 29 2 0 0 0 0
28 35 1 0 0 0 0
28 36 1 0 0 0 0
28 37 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
134159947
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 1.67
10 -0.65
11 -0.65
14 0.08
15 0.05
16 0.08
17 0.08
18 -0.15
19 0.03
2 -0.15
20 -0.06
21 -0.14
22 -0.14
23 0.54
24 -0.15
25 -0.15
26 0.08
27 0.08
28 0.14
29 0.08
3 -0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
38 0.45
39 0.45
4 -0.53
40 0.45
41 0.5
5 -0.27
6 -0.57
7 -0.53
8 -0.53
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
4 1 9 10 11 anion
6 12 14 16 21 22 23 rings
6 19 24 25 26 27 29 rings
6 2 12 13 14 15 17 rings
6 3 12 13 16 18 20 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <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>
75
> <PUBCHEM_CONFORMER_ID>
07FF1E4B00000001
> <PUBCHEM_MMFF94_ENERGY>
84.7194
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.186
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18200579354769149698
10411042 1 18124311873408342775
10595046 47 18336549429652952364
10670039 82 18409727369846072671
11056379 131 18412825815779292583
11315181 36 18333731342411433005
11524674 6 16343704361084921607
11545043 162 17989486337829408570
11796584 16 18131635561098742982
12107183 9 17974839580306337811
12166972 35 18410295843460414984
12236239 1 18259984877291469328
12390115 104 18130232532838287441
12403259 415 17774995808611558738
12788726 201 18337109094267771643
13140716 1 18198057174807745777
13583140 156 17418366995691478775
13782708 43 17489304226072760910
14294032 229 18340769231539162293
14347332 77 18341333387386364071
14739800 52 18195515120566964912
15021287 119 17676212372336645596
15042514 8 18268710700739389071
15183329 4 18409173199328063494
15250474 111 18261377941186315523
15419008 42 17843689863378151156
15439362 3 17910397182686219541
16990350 14 17118051621474337377
17844677 252 18341335586541325744
18681886 176 18339074995282838216
18927931 339 18341895225497078583
20567600 75 17846782897246265662
21033648 29 17489290993425753936
21236236 1 18413670219070713441
21267235 1 18337392759762302947
21792961 116 17060346189653186612
2297311 6 18343304803318877411
2303208 19 17560803255540149522
23081809 10 17967252001335062896
23402539 116 18413386553212555573
23522609 53 17896340059674891012
23559900 14 18202002097103846052
23569943 247 17679574550952935738
25147074 1 18041271093640917290
3004659 81 18188202208183689938
335352 9 18411976967365019013
34797466 226 17774450503223013796
3633792 109 17604133926654397767
397830 11 17774144838647127088
4073 2 18260271880376536490
4214541 1 18411418405945163697
497634 4 18114176471484457815
504579 68 18260820514776666335
5104073 3 18334285466154197552
5265222 85 18130228285146922918
559249 180 18411418388749437854
59755656 215 18200595791646024774
59755656 520 18337106761952576813
6700243 42 17771941404191702429
> <PUBCHEM_SHAPE_MULTIPOLES>
541.96
16.74
3.07
1.08
17.09
0.18
-0.14
1.89
1.95
-7.08
0.29
1.75
0.04
-1.46
> <PUBCHEM_SHAPE_SELFOVERLAP>
1199.504
> <PUBCHEM_SHAPE_VOLUME>
292.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$