71421534
  -OEChem-04182404213D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.4523    3.3358    0.6655 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8856    0.5757   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631   -2.0765   -0.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809   -0.9644   -0.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    1.3025    0.4524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    0.7537    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -0.5831   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978    1.1408    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806    0.1941   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -1.5097   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -1.1325   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    1.6501    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -0.0010    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -0.0660    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -0.4204    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    0.2244   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    0.6222   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.3536   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -1.1523    0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597   -0.8618    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839   -1.5502    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    0.9596   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696    1.9563   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7380   -2.7509    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    2.1841    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -2.5531   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -1.4623    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912    1.4680   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    1.3773   -0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -1.7042    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959   -1.1824    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1647   -2.3934    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    0.8837   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    2.0259   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    0.5495   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2542    2.0791   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    2.5909   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970    2.2669    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771   -3.4647    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2420   -2.0397    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -3.3000    0.9789 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 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  2  3  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71421534

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
6
2
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 -0.15
11 0.08
12 0.49
13 0.65
14 0.03
15 -0.18
16 -0.14
17 -0.15
18 -0.18
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.14
23 0.28
24 0.28
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.62
5 -0.62
7 0.31
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
3 4 5 13 cation
6 14 16 17 19 20 21 rings
6 4 5 6 7 12 13 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0441CE5E00000005

> <PUBCHEM_MMFF94_ENERGY>
91.0389

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18333169466505836202
10411042 1 18196369437402254311
10595046 47 18335139783200866416
10968037 39 18409168817881120588
11315181 36 18060422425601378393
11524674 6 16487253287660840503
11963148 33 18272644671507669846
12107183 9 17543626436341846218
12166972 35 18040999578767530980
12236239 1 18259703398125234430
12516196 113 18201718479355114792
12788726 201 18340485565084054976
13288520 33 18341894117258067095
13533116 47 18186796947199506842
13782708 43 17346591985143520910
13862211 1 18271519901049916759
14251752 14 18334852784142189925
14251764 18 18410855460756019723
15183329 4 18260541216941991182
15419008 47 17346594167303575136
1577012 14 18259704493452612798
15927050 60 17551789652816412756
16087824 20 18268991987307718721
17093844 174 18343858918719496667
18681886 176 18339640144275443088
18927931 339 18059852879058127951
19427546 20 18408886205176537141
21150785 3 17385722547329756654
21236236 1 18201157642204304569
21267235 1 18340207505265902235
220451 1 18334012774517488194
2297311 6 18131356314777262656
23035841 295 18411698768656921329
23081809 10 18186517705157292834
23198884 109 16877941629087207181
23402539 116 18412538808330511607
23522609 53 18194711265787160224
23536379 177 18259983760578814922
23559900 14 18342729762784975184
29717793 49 18409452458608265814
3004659 81 18408602574426449808
335352 9 18413384333716867837
34797466 226 17561090254794472644
350125 39 18410854339537901656
397830 11 16414333741063269538
4073 2 17676494968969701202
4325135 7 18408887313551815012
497634 4 18260828172661118156
5104073 3 18272931665400181017
559249 180 18410852157836738671
59755656 215 17275108302047552214
59755656 520 17167864153776823067
636775 8 18264218065567621342
67856867 119 18335986471241835684
7226269 152 18410573951361756449
999808 66 17895766200763013803

> <PUBCHEM_SHAPE_MULTIPOLES>
474.08
19.86
2.49
0.87
19.73
0.58
-0.04
-3.76
-3.42
-4.11
0.45
0.9
0.02
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1022.057

> <PUBCHEM_SHAPE_VOLUME>
263.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$