1476683
  -OEChem-05221307273D

 26 27  0     0  0  0  0  0  0999 V2000
    1.3600    3.7698    0.4555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -1.5836    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -0.5404   -0.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    1.6714    0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    0.2876   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042   -0.0446   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    0.3610   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -0.1331   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -1.0089   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    1.2789   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -1.4452    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    2.0992    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    0.6858   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -1.8917    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483   -0.9942    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -2.5120    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -1.8009   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -0.5054   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    1.6496   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -2.1388    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995    1.7192   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843   -2.9095    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -1.2930    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -3.3350   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -2.9214    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -2.0144   -0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  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  END
> <PUBCHEM_COMPOUND_CID>
1476683

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 0.49
13 0.16
14 -0.15
15 0.16
16 0.28
19 0.15
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.62
4 -0.62
5 -0.62
6 0.17
7 0.62
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 7 cation
6 3 4 6 7 10 12 rings
6 5 8 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0016884B00000003

> <PUBCHEM_MMFF94_ENERGY>
42.4796

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410295778650127506
10465860 250 18337948991838013166
10608611 8 18265893738926715141
11265709 11 18338521833364627506
12363563 72 18340779139147486550
12403259 226 18335697261002137821
12553582 1 18268451052316620926
12839892 36 17619893394139265482
13052359 8 17832987139852994132
13134695 92 18341886402985490700
13140716 1 18270683039583482456
13296908 3 18335985367271274671
13955234 65 18196939000613470233
14866123 147 17474953121192130954
15042514 8 17979078184799200792
15219456 202 18266460004504958249
15442244 35 18412549794967975265
16945 1 18052255386463979869
17041 49 18342750584870451697
17804303 29 18334862705812010407
17841504 4 18411420643475172024
18186145 218 17749381598911313071
19049666 15 18262240044348783489
20369508 70 18409726287556739351
20645477 70 18342178929129201839
20671657 53 18413112740330672752
20832881 197 18334580101248234739
20871998 22 18411415107737237184
21250096 35 18336543820378463746
21296965 67 18411698742982082404
21501502 16 18340495568400509701
21501925 9 18413102870796604394
21524375 3 17337595999885067052
21650355 55 18195242218296633384
221490 88 18263371450034856555
2255824 54 18269280234412743548
22943178 12 18116146852282405787
2297311 6 18198913513792969254
23366157 5 18115588295738026772
23402539 116 18127681643721787541
23526113 38 18186805819815833440
23557571 272 18056480539731059414
23559900 14 18410568513363142121
2748010 2 18263361567805426589
3004659 81 18041001683670933094
3084891 72 17979068284920870949
3091708 16 8995901240675445936
314173 41 18410865343106873110
3286 77 18335700563615808263
335352 9 18337954472606478549
458136 41 17832162871019564656
5104073 3 18341902934926322307
54173680 148 18123190100215744884
5493415 88 18410573980951526874
58807428 26 17696171979373868224
5902787 121 18408884027485329330
7364860 26 18268994361358223832
76465 3 18341324574324657535
81228 2 17840323128799130976
8809292 202 18333455335128543763
9709674 26 18191587651962601611

> <PUBCHEM_SHAPE_MULTIPOLES>
310.33
7.59
3.27
0.71
2
2.3
0.01
-6.06
-0.18
-3.61
-0.74
-0.11
-0.03
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.173

> <PUBCHEM_SHAPE_VOLUME>
175.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$