6438504
  -OEChem-04242409043D

 34 36  0     0  0  0  0  0  0999 V2000
   -5.3011    1.6364   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946   -0.4247    0.8371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    0.0185    0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    2.7797   -1.0782 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -1.3427   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -1.7125   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -0.5269    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    0.5204    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    0.7948    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.2653   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -3.0692   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -0.3979    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -3.6052   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -4.0032   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    2.1196   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    0.2290    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    2.8949   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    1.0044    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    0.6556    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    2.3372    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6425    0.5305    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518    1.8265   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2515    1.5647    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -2.0084   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -3.3974   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -1.2756    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -4.3449   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -5.0500   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499    2.5829   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -0.7477    1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886    3.9318   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    0.5807    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    2.9427    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663    1.5740    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 34  1  0  0  0  0
  2 21  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 22  3  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6438504

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
8
6
3
9
10
5
2
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.65
10 -0.15
11 -0.15
12 -0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 0.71
22 0.49
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.33
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.56
5 -0.15
7 -0.05
8 -0.3
9 -0.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00623E6800000001

> <PUBCHEM_MMFF94_ENERGY>
70.8561

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.745

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17975956976141277690
10090160 65 18410849980145556979
10165383 225 18342183318264154896
10411042 1 17619350909526739342
10871710 139 17180261413589199076
10967382 1 18339643339235310506
11833330 49 17402318773428826978
12107183 9 18337096961375485912
12173636 292 18052250984428229428
12592029 89 18410294696629794138
12730499 353 18411149017359689715
12769317 202 18341884165381473233
12788726 201 17691412231685321206
13140716 1 18192992844896890368
13583140 156 16951663892293207392
138480 1 17979355253102795758
14178342 30 17834091406842588416
14508225 48 17261863863777859150
14790565 3 18267309905292007073
16728300 4 17679272240693511896
16752209 62 17911509106732940882
18785283 64 18337111163956665834
19427546 62 18410294709794387427
19591789 44 18267867379129938355
20157964 124 18339074896625346693
204376 136 18340490057572308299
21033648 29 18270386295982652408
21307412 95 17914927342976905462
21524375 3 18335420209519923776
221490 88 18193564363510767315
22149856 69 18193302800777486163
22182313 1 17969500412309165557
2255824 54 18270966713272277031
23227448 37 18267867361670494541
23558518 356 17902225951739985162
23559900 14 18193553364057057995
3091708 16 9262215047081677538
335352 9 18411982477728789070
350125 39 18410016494449726620
474 4 18412826871702710283
474229 33 18337672035430596667
5104073 3 18262246508796862545
532947 4 18269840822577770454
5385378 56 18341899545806494922
59755656 215 18410578344770097204
621550 34 18335704906128320669
6287921 2 18263093145086772293
6327066 14 18336541741419308764
6669772 16 18202290195453170222
7364860 26 18268148660595906158
7808743 9 18121779706260683792
81228 2 17476058598497683146
8272917 22 18342179908202208503
9709674 26 18263648373089973539
9862522 239 18190156006223925428

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
9.04
4.46
0.77
5.36
3.86
-0.02
-8.51
1.47
-2.15
-1.24
0.12
-0.11
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
958.068

> <PUBCHEM_SHAPE_VOLUME>
229.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
