68326720
  -OEChem-04252414063D

 26 27  0     0  0  0  0  0  0999 V2000
    0.1118    3.2604    0.1040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    0.9022   -1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8103   -1.1763    0.2527 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1422   -2.5216   -0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -0.5349    0.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055    1.1268    0.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -1.3768    0.0218 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.8976    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560   -2.0084   -0.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668   -2.2104    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    0.2227    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9466    0.3560   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.6111   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -0.4722   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    1.8931    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6992   -0.2738    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    2.0917    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    1.0082    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -1.9372   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627   -2.5342   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -2.8726    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -2.2743    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -0.9474    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.4642   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    3.0845    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    1.2004    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  3  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
68326720

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 -0.2
11 0.45
12 0.54
13 0.09
14 -0.15
15 0.18
16 0.13
17 -0.15
18 -0.15
19 0.1
2 -0.57
20 0.1
21 0.1
22 0.1
23 0.37
24 0.15
25 0.15
26 0.15
3 -0.52
4 -0.52
5 -0.58
6 -0.56
7 0.91
8 0.25
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 acceptor
6 13 14 15 16 17 18 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>
2

> <PUBCHEM_CONFORMER_ID>
0412954000000001

> <PUBCHEM_MMFF94_ENERGY>
49.2679

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339924796932412414
10618630 7 18408603643192876542
11552529 35 17560796658423169991
11578080 2 17895456086111060188
11806522 49 18261954149655572114
12553582 1 18267882720901046735
12633257 1 17983861077570393490
13140716 1 18267867189935106144
13296908 3 18338515244673818246
13544653 18 18334580156845432459
14178342 30 18048299060623845282
14289901 80 18410575067937020760
14787075 74 18189616214834274064
15042514 8 18193844743391922569
15196674 1 18410292475857395115
15375462 6 18342736278640220284
15927050 60 17044578406283673332
17492 89 18337673018567300394
17804303 29 18052825749815673846
1813 80 17603592919414273293
19050596 39 18339074887755545008
20291156 8 18335703823284982443
20510252 161 18343302526674851089
20671657 53 17095235930024927206
20681677 274 18266731399340936808
20871998 184 18202281368799056085
21501925 9 18335984241636304940
21650355 55 18339919295126408849
23402539 116 18127963119258206573
23557571 272 18201446861027778428
23559900 14 18269549434715819928
4214541 1 18339642214048571226
5104073 3 18341328890602643202
7097593 13 17613148577682775962
7364860 26 18194965368509479681
77779 3 18341332189369627762
90316 7 18338526218331655505
9709674 26 18409453570287649954

> <PUBCHEM_SHAPE_MULTIPOLES>
339.75
8.29
2.97
0.8
1.85
0.75
-0.11
-4.28
1.19
-0.9
0.12
0.4
0
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.165

> <PUBCHEM_SHAPE_VOLUME>
191.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$