447145
  -OEChem-06042102423D

 49 51  0     1  0  0  0  0  0999 V2000
    5.4608   -2.8338    0.3426 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    0.4999   -1.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    3.4070    0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    3.2303   -0.8027 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -1.4784   -0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8378   -2.3961    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -2.9550    1.5703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644   -4.0474   -0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3092    1.3499    1.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    0.5360    2.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -3.5471   -0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240   -1.8665   -2.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    0.7501   -0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435   -0.8826    0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    2.4718   -0.8905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -0.5076    0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    1.6908   -0.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    2.1258    0.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2750    2.1708    0.1343 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1807    1.4434   -0.6495 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4478    0.8381   -0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8838   -0.2873    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    1.2502   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -0.5335    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    0.2229   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    0.4770   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -0.3002    0.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0386    2.5994   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5989   -1.6489    0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    0.5495    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543   -2.3285   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    1.5206    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616    2.3324    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    2.1508   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391    0.9102   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415   -0.4499    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8467   -0.0447    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    3.8286    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    3.2014   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -1.1662    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -1.3823    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664    0.2414   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    3.5597   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369   -1.5029    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1141   -2.3287    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3689   -3.0795    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -3.7493    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691    1.9082    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -3.9945   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 38  1  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 22  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  9 30  1  0  0  0  0
  9 48  1  0  0  0  0
 10 30  2  0  0  0  0
 11 31  1  0  0  0  0
 11 49  1  0  0  0  0
 12 31  2  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  2  0  0  0  0
 14 25  1  0  0  0  0
 15 23  2  0  0  0  0
 15 28  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 41  1  0  0  0  0
 17 26  1  0  0  0  0
 17 28  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 31  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447145

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
33
20
16
19
26
2
34
12
29
38
24
36
17
21
6
27
31
35
18
22
14
8
5
10
25
13
4
37
30
28
11
15
39
9
23
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.51
10 -0.57
11 -0.65
12 -0.57
13 0.05
14 -0.57
15 -0.57
16 -0.87
17 -0.62
18 0.28
19 0.28
2 -0.56
20 0.54
21 0.28
22 0.28
23 0.11
24 0.04
25 0.23
26 0.41
27 0.43
28 0.47
29 0.06
3 -0.68
30 0.66
31 0.66
38 0.4
39 0.4
4 -0.68
40 0.15
41 0.4
43 0.15
46 0.5
47 0.5
48 0.5
49 0.5
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
23
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 16 cation
1 16 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 11 12 31 anion
3 13 14 24 cation
3 13 15 23 cation
3 15 17 28 cation
3 9 10 30 anion
4 1 6 7 8 anion
5 13 14 23 24 25 rings
5 2 18 19 20 21 rings
6 15 17 23 25 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006D2A900000001

> <PUBCHEM_MMFF94_ENERGY>
31.972

> <PUBCHEM_FEATURE_SELFOVERLAP>
117.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10571361 74 18198617916421055343
10622 236 18056183907778676511
11963148 33 18121210137303957446
12107183 9 18199197195897346249
12236239 1 18271812384459894837
12403259 226 18408599236905129908
12422481 6 17918277523824304167
13533116 47 18335143098641377280
13782708 43 18186522081481034570
13785724 45 18055366747284614550
14347332 77 18336261262747676070
15250474 111 18200588215160710678
17492 89 18409726227991394420
20028762 73 18342172263351248430
21130935 74 18272932734894743650
21682296 61 18334581191816577731
23081809 10 18339929311137693285
23522609 53 18122940661068467972
23559900 14 18188202113895149052
23569914 152 17468718972252239735
23569943 247 18188490168814791387
34797466 226 15719684254601314509
3504750 166 18200029534810371863
397830 11 13901616493728054983
4073 2 18191032411089906754
50009960 94 17678433309375458178
5104073 3 17988645228798814505
513202 73 18260546689241990469
531348 171 18409444761926358887
9555976 147 17417822712283371355

> <PUBCHEM_SHAPE_MULTIPOLES>
552.35
17.65
4.28
1.35
4.66
2.07
0.36
14.79
2.18
-4.82
-0.54
1.69
0.2
-2.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1161.453

> <PUBCHEM_SHAPE_VOLUME>
312.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
