57068419
  -OEChem-04232408003D

 35 37  0     1  0  0  0  0  0999 V2000
    2.3621   -0.1534    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    2.5150   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -2.0987    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -0.8455   -1.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -0.2743    0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -2.0939   -0.1533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    1.4416    0.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    1.3557    0.4309 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    0.5629    0.2632 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8755    1.0257   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    1.2417   -0.7350 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6153    0.1402    0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1189   -1.1420   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    0.1489    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -0.9830   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338   -1.6333   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771   -1.0551   -0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1555   -0.0561    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880    1.9036    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.4050    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    1.9228   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    0.2392   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.2258   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    0.4621    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -0.9641   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -1.5647   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -2.2333   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -2.0629    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002    2.6155    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615    2.1545    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298   -0.2776    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -0.1813    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -2.9055    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923    2.9876    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -1.5326   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57068419

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
24
22
20
16
6
15
21
23
9
12
3
8
19
14
10
18
11
2
13
4
17
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.68
27 0.15
29 0.4
3 -0.68
30 0.4
33 0.4
34 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0366CB8300000001

> <PUBCHEM_MMFF94_ENERGY>
38.9864

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.016

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18343295942653808639
10616163 171 18268716176411111534
12173636 292 18339643442287996253
12670546 56 18341324561154321058
13167823 11 18411702079887016690
13675066 3 18342737412158256266
13760787 5 18410292536424657199
14004511 7 18272373035846112187
14144814 61 18335986449270671976
14178342 30 18048588515723228890
15196674 1 18410858771922668841
15256400 18 18268150846881693106
15442244 35 18409449155198010328
15536298 74 18410294726889633112
16752209 62 18341320146133779627
16945 1 18341611581308448195
17492 89 18337112366569133922
17804303 29 18411985719827762478
1813 80 17168145582052095022
18186145 218 17530963596335599922
19422 9 18334579057281024658
20281475 54 18342173422791158931
20510252 161 18272097131721832369
20645477 70 18410859888799120118
21267235 1 18409459076076845363
2255824 54 17894634773164045650
23402539 116 18201715145827613805
23463225 33 18408605838142580906
23559900 14 18131354098996066100
3286 77 17775272898247396185
335352 9 18266179435222866108
350125 39 18337395928857135249
4214541 1 18411702075697485984
474 4 17388262501010848868
5104073 3 18411141346104858185
58051976 100 18409173207628009918
633830 44 18113620075297552419
77779 3 18409171025636832976
9709674 26 18342747325069733254
9981440 41 17541662055524130312

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
9.01
2.19
0.89
1.1
0.19
-0.15
-0.03
0.19
0.74
-0.01
-0.12
-0.03
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.408

> <PUBCHEM_SHAPE_VOLUME>
191.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$