60189231
  -OEChem-04182408453D

 55 58  0     1  0  0  0  0  0999 V2000
   -0.1700    3.0016    3.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.8506   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -2.9570    2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    0.3276    0.6142 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1581   -1.4008    0.8934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    1.6373   -2.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.4786    1.8139 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1114    0.2736   -0.4653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6449    1.6496    1.3951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6245    1.5912   -0.1483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5530   -0.7882    2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -0.7613    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -0.9400   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -0.5515   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    2.9971    1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    1.7054   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.6315   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    0.7215   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012   -1.0095   -1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    0.5052   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565   -1.5629   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -2.4992    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -2.6894   -1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -3.1479   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    2.0952   -3.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262    1.1046   -2.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    0.7256    2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    0.3353   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    1.4958    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    2.4356   -0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -1.5589    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -0.5835    2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477   -0.7950    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -1.7453    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229   -0.5293   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    3.1721    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    3.8148    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002   -2.5678   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   -1.8510    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    0.8382    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344    1.6237   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -1.2929   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -1.3520   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041    0.9679   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303    0.9574   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -1.2346   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987   -3.1535   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1613    3.8664    3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914   -3.9943   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732    1.2220   -3.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    2.7165   -2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    2.6940   -3.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    1.9115   -3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    0.6999   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    0.3099   -3.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 48  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60189231

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
12
14
11
8
13
3
7
6
10
9
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 0.06
11 0.3
12 0.27
13 -0.03
15 0.28
16 0.57
2 -0.57
21 -0.15
22 0.62
23 -0.15
24 -0.14
25 0.3
26 0.3
3 -0.57
4 -0.81
46 0.15
47 0.15
48 0.4
49 0.15
5 -0.47
6 -0.66
7 0.27
8 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
5 14 17 18 19 20 rings
6 5 13 21 22 23 24 rings
8 4 5 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
03966A2F00000001

> <PUBCHEM_MMFF94_ENERGY>
74.3303

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15476542509474017534
11421498 54 17768522799403502777
11578080 2 18057600069479229049
11582403 64 15865462831913151453
12173636 292 17985844639765690448
12714826 92 18411698833124044370
12788726 201 17487617420869877576
13149001 5 18197751427968979933
13681431 1 17538563618481252039
14142880 1 14779556664035156716
16945 1 18055887958107380697
18915476 22 17197669890712347016
20600515 1 16913734091246662083
20602899 9 18118960300241950458
22182313 1 17985243391351533384
22907989 373 18131359587774379732
23227448 37 17822016414915593724
23419403 2 18055622065367179865
23559900 14 18341886343826450738
298252 57 17460301153757314756
3027735 51 18334014986558242122
376196 1 16229415414398023020
394222 165 17538835889401037417
469060 322 17531831145607011346
484985 159 17988935431176081070
59755656 520 18193851335670921060
70251023 43 17983844864006229519
81228 2 17827605310092474151

> <PUBCHEM_SHAPE_MULTIPOLES>
502.52
6.88
3.64
2.85
13.36
0.53
-0.07
2.41
4.21
-3.56
-1.18
-2.19
-1.94
1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.651

> <PUBCHEM_SHAPE_VOLUME>
279.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$