3728472
  -OEChem-05052413413D

 38 41  0     0  0  0  0  0  0999 V2000
   -0.3517    2.6400   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792   -0.4755    0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    2.2716   -0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5053    0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    3.1885   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -2.8579   -2.8259 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.8023   -2.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -2.0250   -1.8964 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0271   -0.1734    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.4403    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    0.6523    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -1.6137    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    1.8173    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    2.0983    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -0.3182    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    0.1528    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -2.4844   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935    2.4316   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    2.9262   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -2.0873    1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558    0.2907    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    1.6659    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    0.9617    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    2.4214    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -3.8469   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -3.4498    2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -4.3296    0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -1.3952    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726   -0.9060    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    3.5075   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    3.9932   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147   -1.4159    2.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -4.5659   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -3.8257    3.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591   -5.3903    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -1.4045    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364    3.2271   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    1.2734    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  2 36  1  0  0  0  0
  3 22  1  0  0  0  0
  3 37  1  0  0  0  0
  4 23  1  0  0  0  0
  4 38  1  0  0  0  0
  5 24  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 21  1  0  0  0  0
 15 28  1  0  0  0  0
 16 23  2  0  0  0  0
 16 29  1  0  0  0  0
 17 25  2  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 19 24  1  0  0  0  0
 19 31  1  0  0  0  0
 20 26  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  2  0  0  0  0
 26 34  1  0  0  0  0
 27 35  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3728472

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.16
10 0.03
12 0.03
13 0.08
14 0.08
15 -0.15
16 -0.15
17 0.13
18 -0.15
19 -0.14
2 -0.53
20 -0.15
21 0.08
22 0.08
23 0.09
24 0.54
25 -0.15
26 -0.15
27 -0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.45
38 0.45
4 -0.53
5 -0.57
6 -0.52
7 -0.52
8 0.91
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
6 1 9 10 11 13 14 rings
6 10 13 15 18 21 22 rings
6 11 14 16 19 23 24 rings
6 12 17 20 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
28

> <PUBCHEM_CONFORMER_ID>
0038E45800000001

> <PUBCHEM_MMFF94_ENERGY>
99.4821

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.039

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17400074180712877747
11421498 54 17560536040324094611
11488393 25 18058469641585615479
12035759 4 18055884767268362407
12293681 4 17688866862198675015
12553582 1 17258788018917247811
12592029 89 18410012096092005689
12788726 201 17906719655198294298
13140716 1 18409728452199690553
133893 2 18053397499840879257
138480 1 17904197027425772097
14790565 3 18408608092827176097
14955137 171 18122892154319049162
15042514 8 17831586739858504281
15664445 248 17694228764206642783
15906896 17 18052536857166783310
15927050 60 18336827597795365826
16087824 20 17832147491786520619
19591789 44 18408884070165814768
20028762 73 18270399533145418767
20101258 96 17258223393642212216
20197701 30 18341324565386309808
20567600 347 18410019835855265743
20602899 9 16414373314912501540
20905425 154 17690560789105291590
21133665 82 18340776949647608572
21421861 104 18120379752832308945
21524375 3 18341612650233124097
229495 10 16517619591270119858
23366157 5 17972326109536400529
23419403 2 17264750970643009038
23559900 14 18121492454283142241
298252 57 18059854003954560634
3091708 16 9190156301823365209
3383291 50 18410293593483179706
3411729 13 18268433438877487601
59755656 215 18263643953236790909
6138700 20 18266745667433732038
6438718 38 17841433940480269774
6669772 16 18341618118380567982
7364860 26 18194118512785678697
81228 2 17548672519733760425
9841814 1 17905895769144286481

> <PUBCHEM_SHAPE_MULTIPOLES>
509.58
6.62
5.31
1.45
4.15
3.84
-0.82
-7.23
0.67
-2.97
0.48
-0.35
1.98
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1156.202

> <PUBCHEM_SHAPE_VOLUME>
263.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$