617227
  -OEChem-04262402443D

 32 34  0     1  0  0  0  0  0999 V2000
    4.1370    0.1294   -0.4405 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    0.6429   -1.9398 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590    1.7736   -0.0852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518    2.7628    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    2.4624    1.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.9525   -0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    0.2408   -0.3741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8927   -0.9259    0.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3598    1.4012   -0.4621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6510   -0.4011   -1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -1.1149    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011   -2.0833   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4783   -0.1841    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -1.7963   -1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    2.2529    0.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -2.2248    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614   -0.4241    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -2.4363    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -1.5399    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    0.5124   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.6036    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2721   -0.7589    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    2.0546   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7912   -0.4029   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866    0.1083   -2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -3.0437    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    1.6025   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -2.4934   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -2.9378    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -3.3019    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476   -1.7275    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    3.3220    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
617227

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.34
10 0.14
11 -0.14
12 -0.29
13 0.1
14 -0.29
15 0.66
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.34
20 1.16
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.5
4 -0.65
5 -0.57
6 -0.87
8 0.28
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00096B0B00000001

> <PUBCHEM_MMFF94_ENERGY>
51.1011

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.874

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18049163563987710155
11578080 2 17831255542051559477
11640471 11 18192437372239080912
12035758 1 17400355045424112945
12553582 1 18200016473931441247
12788726 201 18201711817929436325
13027679 85 18120944060053040699
13140716 1 18116716214363641658
13538477 17 18268989787028045673
14617773 55 18339071593125498675
14787075 74 17907007735897951244
15279307 12 18264778648834903905
15906896 17 18128534869456620653
16752209 62 18057308497603766501
16945 1 17896600785141886903
18981168 100 16371879277674210422
19765921 60 17677031530369696899
19868273 325 18202281441829369509
200 152 18337943588621507566
20510252 161 18190470556706586632
21197605 99 16461070273556156301
21501502 16 18336542703607579138
22182313 1 16746198442575351243
228727 97 18409448106920067551
2334 1 18259704488767495730
23402539 116 18340204189276492628
23419403 2 15602634928512986133
23557571 272 17631716206391666554
23558518 356 18339372966760090288
23559900 14 18190749829225287940
2748010 2 14803770551673899746
353137 74 18261107491184424530
394222 165 16951108699219443720
5262128 65 18342468027746651150
6786 2 16049339641883795985
6992083 37 17472682642470716883
7832392 63 18122343476198846138
81228 2 18268167485421850896
90525 40 18054223233342279431

> <PUBCHEM_SHAPE_MULTIPOLES>
373.05
5.07
2.96
1.45
2.31
0.58
-0.24
-0.13
-1.86
-1.04
1.39
-0.2
0.12
-1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.172

> <PUBCHEM_SHAPE_VOLUME>
199.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$