65712277
  -OEChem-04172423293D

 27 28  0     0  0  0  0  0  0999 V2000
   -4.1634    1.6561   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -2.2604    1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -1.0233   -1.8387 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7906   -2.0516    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    1.0020   -0.5646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110   -0.3039   -0.1645 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -1.1417   -0.6495 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1159    0.4048    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3243    0.1080    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383    0.9681    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -0.4934   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203   -0.2118   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    1.5848    0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    1.8663    0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -0.9921    0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    1.3003    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    0.8461   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -1.2585    0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -1.4130   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869    2.2949    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    2.7899    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    1.8206   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -1.7110    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.5376    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.3752   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4398    2.2604    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -0.4542   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
65712277

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
4
12
7
3
11
2
10
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.14
11 -0.15
12 0.13
13 -0.15
14 -0.15
15 -0.14
16 0.14
17 0.69
18 0.62
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.37
23 0.15
27 0.37
3 -0.52
4 -0.52
5 -0.54
6 -0.49
7 0.91
8 0.03
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 9 15 17 18 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
35

> <PUBCHEM_CONFORMER_ID>
03EAB09500000001

> <PUBCHEM_MMFF94_ENERGY>
55.4221

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.795

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337100267724966641
10922523 26 18338231669405436805
1100329 8 16897924965153952681
11405975 8 18409448050969370513
11471102 20 18202559588343809616
11543360 7 17603883220612080606
11796584 16 18041839498551438226
12236239 1 15697723700475557401
12363563 72 17987528017769151494
12707595 3 18201725033179887206
13134695 92 17704065196733721328
13140716 1 17915750769310916264
13296908 3 18412265046935781355
13544592 145 18335416807826762445
14252887 29 17703796912128661706
14386348 63 18410855490319592049
15219456 202 18412260661863875361
15375358 24 18411409640069796152
15653759 3 18334296491604088961
17834074 16 18410293648467869483
18186145 218 18409735040694625553
19026448 4 18409446998712906133
19049666 15 18410570678243041305
19141452 34 18196942278465314227
200 152 17489582381619571177
20279233 1 18409726287487940264
20645477 56 18187358840332613949
20645477 70 17988921158751082966
20871999 31 17895204306637765047
21065201 7 18040428897614059019
221490 88 18411142463044501514
22943178 12 18410288151067862769
23402539 116 17676754461992469400
23526113 38 18270948094609959833
23557571 272 18187361073188184605
23559900 14 18336260150926126698
2748010 2 18412539946354575977
474 4 15839556371221344248
5104073 3 18412544305740964689
5161694 15 18410849937074675421
5281201 14 18408324405989196285
6049 1 18409452526647221481
77492 1 15769779091126697161
81539 233 18270961371044850860
90316 7 14333137338382976195
9709674 26 18337668715193958499

> <PUBCHEM_SHAPE_MULTIPOLES>
332.01
8.81
2.03
1.13
1.63
0.29
-0.27
1.4
-1.16
-0.35
0.22
0.09
0.04
2.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.661

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$