124886
  -OEChem-06042102383D

 37 36  0     1  0  0  0  0  0999 V2000
   -1.7509   -1.5088   -2.1175 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    2.0308   -0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -0.2769    1.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -2.0946    0.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469   -1.3999   -0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838   -1.1600   -0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6057   -0.8539    0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140    0.2979   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    1.0018    0.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    0.9555    0.1037 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.9528    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    0.2273    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    0.7853   -0.5578 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8663    0.2491    0.7881 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1809    0.9707   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    0.3012   -1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    0.4241    0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -1.1415    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985    0.7329    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -0.4936    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    1.9786    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    1.0381   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -0.7699   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    0.1108    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    1.8818   -0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    0.1804    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.5881    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    0.7446   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    0.6059   -2.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683    0.5812    1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    1.9500    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6891    1.5405   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4410    1.6077    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240    0.6226    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -1.5383   -3.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -2.9890    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986   -1.9538   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
124886

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
59
27
38
63
26
44
17
43
37
5
13
4
51
47
49
22
50
53
40
39
21
55
32
64
28
58
7
33
42
34
12
29
18
9
46
11
36
24
60
10
6
31
41
56
30
48
19
15
25
54
35
14
2
23
20
45
61
57
65
62
3
8
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.41
10 -0.73
12 0.06
13 0.36
14 0.33
15 0.57
16 0.23
17 0.57
18 0.66
19 0.36
2 -0.57
20 0.66
27 0.37
3 -0.57
30 0.36
31 0.36
32 0.37
35 0.18
36 0.5
37 0.5
4 -0.65
5 -0.57
6 -0.65
7 -0.57
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
3 4 5 18 anion
3 6 7 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001E7D600000001

> <PUBCHEM_MMFF94_ENERGY>
27.3966

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10692045 39 15912778167552688966
12236239 1 18131351907792625024
12596602 18 18060702784050031754
13533116 47 18410577322552511272
13551218 46 18271806791584631967
13685833 64 18186804681607184856
13862211 1 17458059365454244608
14251752 14 12179836212782613561
14528608 73 8718824288747518552
15048467 5 9655583998357638723
15537594 2 18411134715477608558
17959699 21 9223231849148920079
1813 80 18261118443889230228
18222031 100 16588024636484891725
20645477 56 14117800219233892097
20871999 31 14562806625458444365
21150785 3 13695875852511404963
220451 1 17703506670854622852
22926399 37 8862939489507764389
23352939 185 14779555573271804116
23402539 116 18334574647056844045
23557571 272 15936404520807713564
23559900 14 17458912668488374537
23598288 3 16556768935211172116
23622692 88 17989486350735805733
2916195 48 13542464254936277219
3545911 37 14620800405221082856
4325135 7 16298672767827433892
465052 167 18334303079778186703
5104073 3 16486394611981688362
59755656 215 17022895744799041203
7226269 152 16056882438048284387

> <PUBCHEM_SHAPE_MULTIPOLES>
365.28
15.59
1.64
1.43
2.82
0.84
0.25
1.88
-6.91
0.54
0.39
-0.52
0.32
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.875

> <PUBCHEM_SHAPE_VOLUME>
222.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
