709625
  -OEChem-06042102433D

 26 26  0     0  0  0  0  0  0999 V2000
   -1.6429    1.6791   -0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649   -1.1172   -1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7334   -0.2451   -0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520   -0.1893    0.8990 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    0.2350   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010    0.7012   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -1.1046    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    1.1448   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    0.1354    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    0.0442    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    0.6174    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -1.5463    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466    0.7032   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248   -0.6424   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -0.4153   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    1.6527   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -1.8473    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    2.1964   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777    1.2230    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1622   -0.3010    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -0.8922    0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -1.0618    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982   -2.5948    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597    1.4067   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544   -0.9865    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2885   -1.4649   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
709625

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
17
9
10
7
19
12
18
20
16
8
4
2
6
5
14
11
3
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.14
11 0.62
12 -0.15
13 -0.15
14 -0.15
15 0.66
16 0.15
17 0.15
18 0.15
2 -0.65
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.57
4 -0.73
5 0.03
6 -0.18
7 -0.15
8 -0.15
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 15 anion
6 5 7 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000AD3F900000001

> <PUBCHEM_MMFF94_ENERGY>
32.1787

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 9727633916766866558
10912923 1 17988932166683677864
11471102 20 18260833709153329144
12107183 9 17550961286162040947
12236239 1 18202847655773267399
12815109 37 18410854369428079695
12916748 109 11241965950080481159
13167823 11 18343302556655355710
13533116 47 16660913397057441808
14123238 8 18202847651626006224
14251764 18 18202568376521903265
14573314 32 17167858634432429023
15242439 84 17168146745101846425
17834072 33 18272089417759906904
17834076 25 11674877801345602992
18186145 218 16588025736065091145
200 152 18411980256460667409
20279233 1 17458351840105801338
20645477 56 14418132920436569123
20645477 70 18260829259303914746
22485316 2 18342738524559923985
22646028 1 18344146981674931138
23402539 116 18409165489513841109
23402655 69 18335700511796619052
23559900 14 18041002898956494456
23596394 208 16950835908619515882
26918003 58 18040719181521162512
2871803 45 17967814916665131754
29717793 49 18272655619172279244
300161 21 18272366477557664673
33824 294 18259704480726356506
4047638 21 10087640399395522032
4214541 1 18338237063752810105
5283173 99 17968928687600759325
573450 72 17918276420259795035
602551 16 15913035569221783758
69090 78 18409450293169386058
7495541 125 17561359617171721938
9709674 26 18335994064517051082

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
12.43
1.31
0.81
6.66
0.01
0.02
2.61
-1.32
-0.9
-0.11
0.61
0.07
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.133

> <PUBCHEM_SHAPE_VOLUME>
163.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
