2319857
  -OEChem-05082415583D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.8140   -0.7797    2.7059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -0.4432   -2.7630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7817   -2.6458   -0.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    1.5377    0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    1.3080    0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -0.6719   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    1.4449    0.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -0.5940   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -1.4188   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    0.8854    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    0.7400    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -1.2184   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.5606   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -1.4065   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    2.9034    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -0.3267    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -0.1778   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    0.2964    1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    0.4452   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843    0.6823    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -2.3035   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -1.0688   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -2.4873   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398   -1.1740    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    3.3776   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    3.2404   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    3.2119    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784    0.4894    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436    0.7529   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.1676    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2319857

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.62
11 0.69
12 -0.18
13 0.03
14 0.3
15 0.3
16 0.18
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.42
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 13 16 17 18 19 20 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002365F100000001

> <PUBCHEM_MMFF94_ENERGY>
55.1689

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17894351072808972955
11471102 20 18410571782054826452
11582403 64 16672681641523987061
11640471 11 17632306695664794633
12236239 1 17704070681838961375
12553582 1 18340202965258902966
12596599 1 17846227669359394486
13140716 1 18338795753393670490
13538477 17 17060613425668657511
13581323 91 15068340111894967163
15219456 202 18186240640753123595
15375358 24 18187083953170668570
15653759 3 17313104167785282969
16752209 62 16343693336251609623
16945 1 18411420604846814134
1813 80 17699584549722934238
18186145 218 18342182201893943342
18219364 16 18335707203397753946
19049666 15 17750230305644309803
19862831 5 17203889677930213617
200 152 18131346380196004299
20645476 183 17775279491570926239
20645477 70 18410292489127542326
21486144 27 18186797015306826125
21639500 275 18340196496562946788
23175994 123 18261681350412702655
23493267 7 17240479187150810776
23526113 38 17896591795928525315
23557571 272 16805609114066354623
23559900 14 17023468530122464642
23598291 2 17917425389406393231
25 1 18408035225740572404
2748010 2 18120376711937024684
2838139 119 18197491823820783157
350125 39 17977953702010019770
474 4 18341609373283840464
602551 16 16371017337840597659
77492 1 17632576033243359039
8272917 22 18271251504332706631
90525 40 17489870483430230895
9981440 41 17193450025420356896

> <PUBCHEM_SHAPE_MULTIPOLES>
387.76
7.59
2.06
1.77
1.5
0.61
-0.15
0.76
0.16
2.39
0.15
-2.34
-0.48
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.154

> <PUBCHEM_SHAPE_VOLUME>
219

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$