5484354
  -OEChem-04252406533D

 37 38  0     1  0  0  0  0  0999 V2000
    1.2532   -0.5716    0.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    0.5714    0.3371 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    2.8527    0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    3.0186   -0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    0.5600   -0.6672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -2.1165   -0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5084   -2.7343    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480   -2.6635    1.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    1.8908   -0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2707    1.8360    0.3414 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4157    0.5377    0.0338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5412    0.6285   -0.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5540   -0.5834   -0.5337 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0914   -1.9219   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -0.5351   -0.1556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9652   -0.1720   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758   -0.7159   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    0.6974    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -1.7232    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -0.3810   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    1.0322    0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6537    0.4929   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    2.2312   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    1.8165    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.3704    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    0.7502   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -0.5524   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    2.8546    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    2.9459    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418   -0.2521   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952   -0.7453   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -2.9900   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.3992   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479    1.1205    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7755   -0.8014   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336    1.7104    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080    0.7529   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5484354

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
35
9
8
33
29
40
6
42
12
41
19
21
32
11
38
16
30
2
28
23
17
39
5
34
13
3
37
36
25
24
31
14
26
27
4
10
22
7
18
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.34
14 0.66
15 0.62
16 -0.14
17 -0.15
18 -0.15
19 0.36
2 -0.56
20 -0.15
21 -0.15
22 -0.15
28 0.4
29 0.4
3 -0.68
30 0.4
32 0.5
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 -0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
0053AF4200000001

> <PUBCHEM_MMFF94_ENERGY>
53.2445

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.183

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17989484109295380191
10595046 47 18130502046130274133
10906281 52 18338813264123041944
11471102 20 18409730655738705582
12107183 9 17768820766842912753
12236239 1 17847062181552232733
12403259 415 17967248672914769773
12553582 1 18265612083276593378
12633257 1 18188194494617391120
13140716 1 18265611160206505368
13167823 11 18202280312511583191
13533116 47 18272366508049716541
15375358 24 18337106881810676000
15442244 35 18270685259786058273
15848702 151 18272652295062933447
17349148 13 17489870423485103221
17492 89 18271241741904295791
17818456 19 17488191378919534633
18186145 218 18260261945721372623
18335252 114 18340193100357535853
18681886 176 17203606025632015324
200 152 17847062203227457781
20369508 70 18409726227696241990
20511986 3 17845919797476771753
20612939 158 18411135823114609373
20645477 70 18343021086015869190
20832881 197 18191304884026401723
21033648 29 17749096791040228141
21120745 212 16236992054435728522
21285901 2 17967808314920629268
221357 26 18337101285964460677
23402539 116 18199465476502310623
23557571 272 14835856027628404425
23559900 14 18411417353910083528
335352 9 18409451393203058534
345986 75 18123178018103256059
34934 24 18412542145857853486
474 4 18337949125092944541
495365 180 18129370648285374136
5104073 3 18343585148951253075
543358 83 18341898476164458892
59755656 215 18409451384723932612
633830 44 18409442575519135551
67856867 119 18059564827969762616
8272917 22 18342741814446896254
9709674 26 18265899231789024967
9971528 1 18343015575736247920
9981440 41 17479435181901475393

> <PUBCHEM_SHAPE_MULTIPOLES>
406.68
10.75
2.83
0.96
7.54
0.09
0.01
0.62
2.11
-3.4
-0.68
0.69
-0.27
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.524

> <PUBCHEM_SHAPE_VOLUME>
222.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$