25227057
  -OEChem-12272223453D

 37 37  0     1  0  0  0  0  0999 V2000
   -2.2056   -3.2369   -0.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    2.1143   -0.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    2.0192    0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    0.9049    1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7830    0.0170   -0.4458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.0966   -1.9315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908    0.3915   -0.4286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9405   -0.9308   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -1.9160    0.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6126   -1.4140   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    0.9113   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052    0.3221   -0.8929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3585    0.4443    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711   -0.1789    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407    1.1084    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -1.6750    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974    0.0220    1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    1.0561   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -0.9065   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955   -1.2284   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -1.8852    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -1.5904    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -1.8907   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -0.7108   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    1.5050    0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.0128    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    0.2979   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -3.4712   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    0.9962   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    0.7223   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -1.8552   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -2.1567    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9717   -2.1805    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916    1.0884    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -0.4036    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548   -0.4552    2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    2.4988    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25227057

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
26
6
22
9
25
3
16
20
15
13
18
7
5
19
24
17
21
27
23
12
10
4
2
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.3
11 0.57
12 0.33
15 0.66
2 -0.57
28 0.4
29 0.36
3 -0.65
30 0.36
37 0.5
4 -0.57
5 -0.66
6 -0.99
7 0.36
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
3 14 16 17 hydrophobe
3 3 4 15 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0180EF3100000001

> <PUBCHEM_MMFF94_ENERGY>
33.7184

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18336256860770200842
11578080 2 17824515669091352700
12251169 10 18412544310310400040
12382932 28 18411136918273188870
12500047 106 18342171129336469896
12553582 1 17676206836714267474
12633257 1 18339909434445597456
12824470 246 18116706511737399923
13296909 8 18131064939647740209
14178342 30 18410855464734852738
14289901 80 17631999953749013274
14445660 50 18411417311171498080
15295992 7 15982329978764419939
16945 1 18269286805955455519
17804303 29 18341053995827370998
1813 80 17386007222420885630
18522851 12 18043272260695956118
19433438 48 18187352230166708874
20281475 54 18407757032762577518
20361792 2 17022614274153973966
212916 134 18198903617629111153
21452121 199 17763450013081186931
21650355 55 18411690002444469616
21713013 43 13045945660109416314
22112679 90 18261399987247618612
22169311 14 18059571344015139354
22926399 37 12535337991745292497
23402539 116 18201424901223763871
23419403 2 17554288735282559445
23532345 11 18342170085717562786
23557571 272 17632305621706653567
23559900 14 18198328749041093080
23598291 2 18041009457144364748
2748010 2 18122650274608682831
3086196 2 18270953669361367706
5706482 22 18340492166923425041
58807428 26 18265052427489079515
6049 1 16772697518601268452
6992083 37 18260832600434646997
74978 22 18337681900464138548
7615 1 18261398913447889404
81228 2 17986977300019602627
90316 7 18187918444184816956

> <PUBCHEM_SHAPE_MULTIPOLES>
316.41
6.99
2.34
1.41
5.99
1.3
-0.18
0.83
-2.69
-2.02
0.17
0.67
-0.66
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
633.543

> <PUBCHEM_SHAPE_VOLUME>
187.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$