131751571
-OEChem-03252304173D
79 84 0 1 0 0 0 0 0999 V2000
-3.6123 -1.7009 0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 2.6646 -1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5752 1.2470 -0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0179 0.6648 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9259 2.2751 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 -0.8308 -0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5662 -0.6844 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2787 -0.8951 -1.2570 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6991 0.5479 -0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2830 0.5864 -0.2665 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7397 0.4993 -0.8280 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8391 -1.9653 -0.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8663 -0.5900 0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2214 0.4828 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3326 -2.0381 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 -1.9447 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7755 -0.9752 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7921 -0.9597 0.4989 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2463 -1.9482 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4163 1.1770 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 -0.6201 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6681 0.4857 0.9996 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7949 1.9459 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9593 1.6493 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0225 -1.2307 -1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6529 -0.3300 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 1.5230 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 -1.2345 -2.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0322 0.8233 0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7459 0.5143 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 1.8401 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7731 -1.3188 2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1468 -1.4450 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6282 0.5286 2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9114 1.2567 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 0.8106 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9717 1.1704 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 -2.9599 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4903 -0.3972 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 -2.6705 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9371 -2.5996 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 -2.9315 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 -1.8485 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1801 -1.9272 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3438 -0.1720 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6771 -1.4685 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 -2.7437 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4930 -2.2283 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6235 2.2201 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6792 1.3000 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9994 2.4492 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0499 2.6416 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 -0.5089 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5641 -2.2045 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 -1.3401 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 -0.9914 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 -0.4376 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3485 0.6995 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 2.3438 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8306 -1.2434 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3453 -0.5045 -3.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2925 -2.2221 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8736 0.8391 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7181 0.9880 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0584 1.0266 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8573 -0.5072 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4536 2.8333 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 1.5790 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 -0.7812 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 -2.3489 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8563 -1.3615 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8515 -2.4992 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9366 -1.0719 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2348 -1.4187 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7235 0.0556 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4799 0.0061 2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6472 1.5618 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9407 2.1395 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8363 1.1511 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 24 2 0 0 0 0
3 29 1 0 0 0 0
3 78 1 0 0 0 0
4 35 1 0 0 0 0
4 79 1 0 0 0 0
5 35 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
14 27 2 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 29 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 31 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 31 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131751571
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.56
11 0.14
12 0.28
14 -0.28
18 0.28
2 -0.57
22 0.06
24 0.49
27 -0.14
29 0.28
3 -0.68
35 0.66
4 -0.65
5 -0.57
59 0.15
7 0.14
78 0.4
79 0.5
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 21 32 33 hydrophobe
3 4 5 35 anion
6 10 13 21 23 29 31 rings
6 6 7 9 14 24 27 rings
6 6 9 10 13 16 19 rings
6 7 8 11 12 14 15 rings
8 1 8 11 12 17 18 20 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
35
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
5
> <PUBCHEM_CONFORMER_ID>
07DA5E9300000001
> <PUBCHEM_MMFF94_ENERGY>
178.8425
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.429
> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18408327683302262465
10906281 52 18114757005134143718
11578080 2 13325478894995688721
11991303 11 14261057831205983580
12236239 1 18131067147287414518
12422481 6 18410572864370832340
12596602 18 18059855090470478210
12616971 3 18341889706020679670
12633257 1 18260832634789097599
12788726 201 17561372751023860808
13140716 1 18117000089931898612
13224815 77 18341890818201002998
13782708 43 15791728611433920299
14347332 77 12035446147137540635
14394314 77 18411702092994289977
14840074 17 18408039632783414598
14849402 71 18189622807367130012
14856354 85 18188501266973081007
14955137 171 17967822647400893436
15131766 46 16301227031780342501
15142383 8 17531241717080268989
15183329 4 18342735225893080856
15238133 3 18187375315225443820
15788980 27 18410851075182960486
15840311 113 18273217491131535841
16110190 28 18334015007715651414
17349148 13 17530684307945642334
17980427 23 18201434813502205717
1813 80 16588020217401089150
20511986 3 18131057238766064867
21033648 29 16806149060085183421
21130935 74 18410853274428496482
21859007 373 17970622987943236077
22122407 14 17274827994663487184
23522609 53 18189920702251694388
23559900 14 18113892823449278828
23569914 2 15910189908522645592
23569943 247 18191298278562763354
24771293 8 18267574888375152720
27425 322 14907308959618266250
34797466 226 16988569068777893132
350125 39 18408603652347209644
3633792 109 18337372904360174063
3680242 22 18259705596995424784
392239 28 18261383451855709122
4073 2 18187930633586846482
4093350 32 17632301138209488702
5028188 123 18130793417160099628
5104073 3 18335979865180863842
57724786 102 17968663847106141524
6086070 43 17774706641322579641
7226269 152 18131915944826661073
7495541 125 14345794972245040054
> <PUBCHEM_SHAPE_MULTIPOLES>
690.94
15.86
2.31
1.85
2.28
0.21
-0.04
3.38
5.73
0.26
-0.24
-0.58
-0.12
-1.28
> <PUBCHEM_SHAPE_SELFOVERLAP>
1506.547
> <PUBCHEM_SHAPE_VOLUME>
369.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$