23725
  -OEChem-05032421163D

 40 42  0     0  0  0  0  0  0999 V2000
   -0.3627   -0.5064   -1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    2.1855   -0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    0.3725    0.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -1.4330    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    3.3958   -1.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -3.1635   -1.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -3.4085    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -3.2499    0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    1.3404   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -0.2503   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    1.0429   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -0.0241   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    1.2712    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369    1.7635    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -1.3371   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -0.9628    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    0.1839    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.3763   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -1.1183    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    0.8250    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -0.5368    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018    2.6640    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    3.2060    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -2.7094   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -2.3912   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    0.4640    2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -1.9610    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723    1.1442    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    2.7099    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323    3.3060   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    3.0882    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    3.7421    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4622    3.6855   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    3.3228    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -2.6829   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623   -2.3359    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239    1.2908    2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778    0.6510    2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183   -0.4761    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -4.0872   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 24  1  0  0  0  0
  6 40  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 20  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23725

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.17
10 0.08
11 0.08
12 0.08
13 -0.14
14 -0.14
15 0.09
16 0.09
17 0.08
18 0.63
19 -0.15
2 -0.23
20 -0.15
21 0.08
22 0.14
23 0.14
24 0.63
25 0.42
26 0.28
27 0.15
28 0.15
3 -0.36
35 0.06
36 0.45
4 -0.53
40 0.5
5 -0.57
6 -0.65
7 -0.57
8 -0.57
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 6 7 24 anion
6 10 11 13 15 17 19 rings
6 9 12 14 16 20 21 rings
7 1 2 9 10 11 12 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15

> <PUBCHEM_CONFORMER_ID>
00005CAD00000001

> <PUBCHEM_MMFF94_ENERGY>
126.6598

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.911

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18338243763795829064
10967382 1 18337402646438947103
1100329 8 16897933262893598861
11370993 70 18342735170132541345
11680986 33 18196658384498356141
12553582 1 18264224650073570415
12633257 1 18261385594949587320
12839892 36 18410847785370056170
13140716 1 18266742578718756291
14081887 123 18342459257264975513
14178342 30 18410294696323650258
14223421 5 18338803307898194053
14790565 3 18048054131144619804
16945 1 18337108960421983644
1813 80 17095531690147448956
19049666 15 17903919946206022836
19591789 44 18338804511159203540
1979834 28 18198085731518276539
20739085 24 18189632676953705589
21421861 104 17685524291637861539
21731228 192 18271519879622124170
22182313 1 18045503002317060005
2334 1 18194123151181553511
23559900 14 18120664526164288334
2748010 2 17975697182011484861
350125 39 18411423946817134876
6287921 2 18341907319692058174
7064713 232 18272374225483429785
7097593 13 18115577141913486410
9709674 26 18268151959483964239
9862522 239 18270943709764796358

> <PUBCHEM_SHAPE_MULTIPOLES>
488.11
7.26
4.18
1.34
2.83
0.98
-0.27
-1.42
-4.65
-1.44
0.82
0.64
-0.07
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1085.531

> <PUBCHEM_SHAPE_VOLUME>
258.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$