60608
  -OEChem-05062419533D

 27 27  0     0  0  0  0  0  0999 V2000
   -4.3479    2.1691   -0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299   -2.0685    0.9077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    0.2510    1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -0.8983   -0.8909 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    1.1608   -1.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -1.0805   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -1.6550   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    0.3405   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -1.1717    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014   -0.2811    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766    0.8744    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014   -0.0833    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3389   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099    0.7557    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    1.3482    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.0893    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761   -1.7446   -0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -1.6621   -2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -2.6905   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.3580   -1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    1.0222   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.1009   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130   -0.5562    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.1995   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3903    0.9410    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    2.0114   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0907    2.5250    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60608

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
22
24
26
49
47
17
44
32
29
40
34
41
25
45
42
4
50
28
35
6
23
13
37
43
21
12
18
20
9
33
8
3
10
27
11
30
2
15
31
5
7
36
46
16
19
38
14
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 0.09
11 0.66
12 -0.15
13 0.16
14 -0.15
15 0.16
2 -0.57
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.5
3 -0.57
4 -0.73
5 -0.62
7 0.3
8 0.06
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
3 1 3 11 anion
6 5 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000ECC000000001

> <PUBCHEM_MMFF94_ENERGY>
25.891

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18334851689173533674
10498660 4 17918269836164854281
11046707 91 8214151767091436959
11543360 7 14476948017625019293
122479 349 18410855456213230043
12251169 10 16660644085006327203
12363563 72 11097860670525767205
12633257 1 16298107600742758761
14123255 52 18342736304193629285
14123260 362 18343014506574039727
1420 369 11314316035797367569
14251710 61 7925911504125573809
14252887 29 15068614981491467104
14341114 328 17458351848743565777
15342816 4 9799698120959871320
15775835 57 18412542123855359825
1741750 31 18202280325080259511
177051 138 11241968178783496415
1798214 20 10879993549235615397
1798214 55 18343863303517342485
18186145 218 16630253613980206094
19107657 9 18334292110668907830
193927 3 10809343304416925633
201361 129 18334289838383671618
20281475 54 8718287753090809454
20291156 8 9007052478813520077
20645477 56 17846220020017287167
20645477 70 15267077977082363766
20671657 53 10447923979844054043
20767249 442 18272930526816959345
21634736 98 10015280464849562741
22646028 28 8070028874060536337
22926399 65 18131629019198464568
231179 274 18202563973125357520
23402539 116 17703498987406069380
23402655 69 15410901777170265792
23403322 49 8574712399575875969
23557571 272 17273977028498344359
251288 83 14707215438989178650
3268164 11 17631438120487011543
38570 142 16952280800575215476
4028521 119 17632859732844285193
633830 44 18408320012548914998
9882013 296 16370731460638498023

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
9.47
1.82
1.22
5.55
0.08
0.06
-6.42
1.46
1.06
-0.04
-0.68
0.02
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.047

> <PUBCHEM_SHAPE_VOLUME>
161.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$