131752313
-OEChem-03252315313D
63 67 0 1 0 0 0 0 0999 V2000
-2.3936 2.1164 0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 0.4735 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 3.8973 0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1081 2.2617 -2.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 -1.0870 -1.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 3.8494 0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1154 -3.4928 1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6195 -1.5703 -0.7835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9764 -3.1043 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4478 1.1675 0.0252 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0021 1.4970 0.5737 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9335 -0.2994 -0.0076 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8923 0.2111 0.4128 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3146 2.0996 -0.8206 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2569 -1.0621 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4457 0.3627 0.6376 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2771 -1.0236 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 2.6471 -0.2565 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4984 -0.2750 0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1013 1.9345 2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5902 -0.9690 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 1.5478 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5820 1.6298 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1298 2.7840 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1654 -0.9097 0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8889 0.5463 2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 -1.6262 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6716 -0.7364 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6479 -2.4218 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4975 -2.3212 1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4049 -1.9588 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2032 -3.5463 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4382 -2.6218 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 0.0093 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 2.9375 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5694 -2.1132 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5957 -0.6393 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6413 -1.1115 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 -1.9276 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 2.4639 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 0.2551 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2591 1.0911 2.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9219 2.6365 2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 2.4773 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 -0.9237 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1259 -0.5073 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 -2.0320 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 1.3506 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9922 1.8222 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 -1.7982 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7762 -0.3810 2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 1.3101 2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9314 0.8685 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3870 4.5523 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0164 0.0887 -0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0290 -0.5915 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 -1.9434 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5849 -2.2084 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3519 -2.1302 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6768 -4.4294 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3719 -2.1798 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9362 -3.1104 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6709 -3.3464 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 18 1 0 0 0 0
3 54 1 0 0 0 0
4 23 2 0 0 0 0
5 25 1 0 0 0 0
5 57 1 0 0 0 0
6 24 2 0 0 0 0
7 30 1 0 0 0 0
7 32 1 0 0 0 0
8 31 1 0 0 0 0
8 33 1 0 0 0 0
9 31 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 23 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 24 1 0 0 0 0
18 40 1 0 0 0 0
19 27 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 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 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 32 2 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131752313
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
15
6
27
3
14
21
17
7
25
30
29
12
24
11
2
8
18
13
16
5
26
20
9
4
28
22
10
23
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.3
10 -0.04
11 0.09
12 0.09
14 0.05
18 0.34
19 0.46
2 -0.43
22 0.06
23 0.72
24 0.45
25 0.28
27 -0.18
28 0.06
29 -0.15
3 -0.68
30 -0.01
31 0.66
32 -0.01
33 0.28
35 0.1
4 -0.57
5 -0.68
54 0.4
57 0.4
58 0.15
59 0.15
6 -0.57
60 0.15
7 -0.28
8 -0.43
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 9 acceptor
5 7 27 29 30 32 rings
6 10 11 12 13 15 17 rings
6 11 13 16 18 22 24 rings
7 1 2 10 12 14 19 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <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>
4
> <PUBCHEM_CONFORMER_ID>
07DA617900000001
> <PUBCHEM_MMFF94_ENERGY>
111.735
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.02
> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 12 18341330067228516034
117089 54 18339935903628597822
11963148 33 17831572450814495250
12107183 9 18271261434623837995
12166972 35 18041288729156618278
12403259 226 18335415815905815581
12422481 6 17418381280737387951
12623949 98 18052837011305054247
13009979 54 18059868254846070448
131258 43 17988372524947603852
13140716 1 18335686257106703737
13383665 225 17823144578450101901
13540713 4 18337939186312015177
1361 87 17968101988000911299
13690498 29 18186804673328713967
13782708 43 18260830444572548226
13944108 23 13076890851901062606
13965767 371 11743847932605048106
14347332 77 18408604772780019718
14950920 106 16629965542097616819
14955137 171 18202002157022177546
15324884 4 18127100109260727832
15361156 5 18187939408056935831
15484559 13 17616497724871819973
17492 89 18339922726789226631
17686467 74 18342171147682397250
17909252 39 18265338489374538464
18393751 57 17264111252412751177
20691752 17 16515670170023384041
20775438 99 17762605592278003234
20775530 9 18341886403122744298
21033650 10 17604149224889951880
21133410 32 16228053369279644474
21279426 13 18115291398272163191
21307412 95 18268707208202399598
21344244 246 18263093270458741676
21682296 61 18272091616889294183
221490 88 18336824285694728073
22182313 1 18267846436722009049
22393880 68 18041550382241948893
22899556 105 18194424362282225446
23379529 103 18338236093232853499
23559900 14 18339912745517612296
23576562 1 17967254191637230661
25019877 29 17469602270778854580
255183 451 18340209694950195822
2838139 119 14779554448560311870
335352 9 18339079272938818517
3380486 145 17630017533725197905
3737641 26 18264772249898356283
4280585 95 18263639581381491780
44062 13 18334570218533819591
46194498 28 18189893296022498204
484985 159 18271813363501598179
57527295 17 17749105556947088706
6669772 16 17981613972911051316
70251023 43 18336265764327453507
7970288 3 18412265047311165654
9709674 26 18262516021577626529
> <PUBCHEM_SHAPE_MULTIPOLES>
626.3
13.04
4.55
1.53
11.82
0.61
0.1
-16.53
-4.1
-0.51
-0.41
-0.55
0.21
2.93
> <PUBCHEM_SHAPE_SELFOVERLAP>
1356.785
> <PUBCHEM_SHAPE_VOLUME>
339.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$