6325610
  -OEChem-05052416193D

 34 38  0     0  0  0  0  0  0999 V2000
    2.5924   -2.7737   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924    2.7738    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495   -1.3488   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495    1.3487   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173    2.5988    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -2.5988    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    0.5073   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.5073   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    1.3848   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -1.3848   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -0.8297   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    0.8297   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029    1.3100    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -1.3100    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    2.6287    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -2.6287    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.7606    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215   -0.7605    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -1.5553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046    1.5554    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    0.7380   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    1.5195    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074   -1.5195    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1280    3.5828    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -3.5828    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    3.4256    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -3.4257    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.6024    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972    1.2714   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5969    1.2705    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967   -1.2700    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -2.6023    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972   -1.2719   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6325610

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
11 0.01
12 0.01
13 0.1
14 0.1
15 -0.05
16 -0.05
17 -0.12
18 -0.12
19 0.56
2 -0.57
20 0.56
21 0.56
22 0.56
23 0.14
24 0.14
25 0.15
26 0.15
27 0.4
28 0.4
3 -0.57
4 -0.57
5 -0.6
6 -0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
5 5 7 9 13 15 rings
5 6 8 10 14 16 rings
6 7 11 13 17 19 21 rings
6 7 8 9 10 11 12 rings
6 8 12 14 18 20 22 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
249

> <PUBCHEM_CONFORMER_ID>
0060856A00000001

> <PUBCHEM_MMFF94_ENERGY>
117.0264

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.442

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 15888840395626168071
10616163 171 18266743661029649766
10967382 1 18338797810287314022
1100329 8 17762336911923347672
11112241 14 16484697035222756976
11578080 2 17096909301097467406
12403259 226 18410851088242299305
12553582 1 18339352088701764734
12788726 201 17775016647614258696
12838862 33 18267284590474975180
13140716 1 17978511167210914120
13583140 156 14404906834546573951
138480 1 17906171754868650918
14223421 5 18338236084394297419
14790565 3 18195817258230383489
15042514 8 17183899169770101746
15196674 1 18410573989446418432
15442244 35 18410855456007339314
15536298 74 18342175566180020370
1601671 61 18410575115255604540
16945 1 18338517567934562310
17492 89 18411138013506602555
17804303 29 18411422821145092365
1813 80 17240198846351577724
19591789 44 18337953376804398090
200 152 18131348639765559309
20028762 73 18201716288885760959
20510252 161 18343303656404367161
20739085 24 18048625645204488489
21267235 1 18410864248027330030
21279426 13 18410575037418439135
21421861 104 17968929783006778330
221490 88 18336271222766311907
2334 1 18410855425768423431
23402539 116 18342730793497647527
23559900 14 18342172280815245912
23566358 2 18411981342865717710
238 59 16888315323991088565
2748010 2 18338798905472319623
3004659 81 18260832584140962062
335352 9 18410855421473456573
34934 24 18410851079683662466
350125 39 18410858776449881161
3680242 22 18119248367803635018
4214541 1 18410575080383961861
474 4 17531533204015928796
5104073 3 18410575088958047161
7364860 26 18340768264226612608
7832392 63 18411696603983133794
9709674 26 18411705404091821422
9981440 41 17181654507780567056

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
9.02
3.2
0.59
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1077.716

> <PUBCHEM_SHAPE_VOLUME>
236.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$