25149757
  -OEChem-04232410433D

 28 29  0     1  0  0  0  0  0999 V2000
   -3.3795   -2.7113   -0.1484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -0.8028    1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    2.0680    0.0516 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.2463   -0.8756   -0.3935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854    0.0649   -0.8004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1882    1.6063   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3478   -0.1536   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    1.0420    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161   -0.5865    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.3215   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    3.4636    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.0741    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4172   -1.2853   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737   -0.0957    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -1.4865    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -0.2859   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    1.9497   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    2.0239   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419   -2.2345   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    4.0678    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441    3.6443    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838    3.8142   -0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    1.9837    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086   -0.0689    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -0.6217   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739   -0.7152    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   -2.2594   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -1.9257    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  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
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25149757

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 0.37
12 -0.15
13 0.18
14 -0.15
15 0.3
19 0.15
2 -0.57
23 0.15
24 0.15
25 0.37
3 -0.84
4 -0.73
5 0.2
6 0.37
7 -0.14
8 0.1
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
017FC13D00000001

> <PUBCHEM_MMFF94_ENERGY>
44.2223

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.461

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17823395223766316468
11769659 78 18335984254495053935
11806522 49 18191303982141200782
12202030 40 16661781062071475403
13140716 1 18413112761953384433
14787075 74 18115588300481153176
15001771 113 18335986449265332215
15042514 8 18338804394752084995
15076042 46 17976252435436155010
15375462 189 18113340794975459162
16945 1 18267874873573634813
17804303 29 18199754656856046038
17841504 4 18265899244752697379
18186145 218 11242245204548823070
20510252 161 17912081646952637096
20559304 39 18124598836387244007
20645477 70 17977375359564430895
20871998 184 18201155438722070782
20871998 22 18339356486753654602
21501502 16 18267877262176649589
21650355 55 18411693258045166434
22112679 90 18340784696565843205
22344851 341 17407124725636838249
232386 152 18409737269730028207
2334 1 18339929340954434085
23402539 116 18200866259091158093
23419403 2 17323181273426963596
23552423 10 17978517764803121437
23557571 272 18058173817771190340
23559900 14 18270396067502027470
257057 1 18411133679741390165
2748010 2 18341888623462301629
427121 178 16194844582872062401
43471831 8 17691683806683331984
5493415 88 18338796822640151203
7364860 26 18052820539608945445
81228 2 18268150850997611096
90316 7 18338517426375085352

> <PUBCHEM_SHAPE_MULTIPOLES>
294.73
5.46
3.05
0.86
2.49
2
0.05
-5.3
0.64
-0.78
0.11
0.21
-0.05
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.763

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$