5319913
  -OEChem-09042102483D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.5293    3.2271   -0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -2.0032   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047   -0.1428    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.3834   -0.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.3202    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083    1.0589   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -0.8235    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    0.2628   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    1.8772   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474   -0.9135    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -0.1083    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -2.1069    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8755    1.2662   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    0.1319   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -2.2538    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -1.1494    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -0.7158    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    4.0400    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496   -2.7099   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987    2.3192   -0.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -1.9852    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924   -2.9780    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    1.8839   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681    0.9917   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -3.2411    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6296   -1.2848    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    3.7874    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    3.9215    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    5.0848    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900   -2.7940    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -3.7141   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -2.2011   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319913

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.15
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.63
18 0.28
19 0.28
2 -0.43
20 0.27
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
4 0.03
6 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 4 5 6 7 8 rings
6 5 6 9 10 11 13 rings
6 7 8 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00512CE900000001

> <PUBCHEM_MMFF94_ENERGY>
57.5906

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17980173337884972602
10411042 1 18410854382160455502
10616163 171 18267022752389532766
10618630 7 18408041792861735934
10967382 1 18265334100144678452
11045515 52 18186237325191787565
11578080 2 17702076188941977369
11806522 49 18335138713295476542
12032990 46 18409168826487035279
12403259 226 18340481184713284632
12553582 1 18410289224604354583
12788726 201 18189896418089079089
13140716 1 18411982425440251081
13583140 156 14045732699653118111
138480 1 15024148115292031725
13955234 65 17764592410410730899
14178342 30 18047739405031470842
14576447 43 18267301113251274831
14787075 74 18188211017551653402
14790565 3 17760656158293883756
15042514 8 18338801083442777241
15196674 1 18409729577459561446
15352361 1 18409728495386551535
16945 1 18266740169263462092
17492 89 18264768762311727882
19141452 34 18341897368590709507
200 152 18410851075193756783
20281475 54 18410576201502418391
20291156 8 18410292523244570567
20510252 161 18340485539477898024
20645477 70 17901656400421946687
21029758 11 18409726283477880873
21267235 1 18409177601089767018
21501502 16 18118408350221844724
221490 88 17974010849413934923
2255824 54 17978231883000041533
23184049 29 18265614282320408838
23402539 116 18411131437568222519
23557571 272 18270123405222955212
23558518 356 18117567223589368826
23559900 14 18339069390329658024
2748010 2 18338220626897092229
2871803 45 18260825977785363654
3091708 16 9208988788492150617
314194 84 18265338489675705699
3421961 26 18194682798832768027
34934 24 18409724050152948207
352729 6 17834672691135884429
46194498 28 17314782117525433503
5104073 3 18412261727110899546
54173680 148 18266176123935157196
7164475 11 18335143038459204876
7364860 26 18051693549049642873
81228 2 18116728325881493056
9709674 26 18335146345537121442

> <PUBCHEM_SHAPE_MULTIPOLES>
368.42
7.9
3.65
0.67
0.28
3.06
-0.02
-7.3
-0.2
2.03
-0.26
0.06
0.11
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.891

> <PUBCHEM_SHAPE_VOLUME>
199.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$