1242540
  -OEChem-05112415173D

 42 44  0     0  0  0  0  0  0999 V2000
   -1.5694   -0.0543    2.1413 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -1.0363    2.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    1.2912    2.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722   -2.3228    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    2.0061   -0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    2.6686   -2.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -0.7173    2.2109 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.0653    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -0.6734    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    0.0649    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    0.0192   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498    1.2072    1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    1.2992    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -1.0817   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -1.9535   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    1.3239   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.8881    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.5889   -1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    1.4390   -1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223   -0.9666   -1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -2.5425   -1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -1.8614   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    0.2937   -2.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -3.4345   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    3.7973   -1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919   -1.7367    2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887    1.6779    2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -2.5408    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    2.1888    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    2.8770    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -0.1124   -1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -1.8089   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -3.5363   -1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608   -2.3232   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302    0.3784   -3.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    1.7492   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549   -3.4300   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923   -4.3392   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -3.5016   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    3.7998   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    3.8742   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150    4.6910   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 36  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1242540

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
59
10
71
69
72
4
63
24
66
77
44
73
12
3
80
64
38
47
41
11
76
48
30
55
75
43
67
28
61
42
40
50
15
5
65
34
6
14
9
13
21
2
79
46
74
56
39
70
49
25
33
68
45
60
62
31
54
51
22
8
7
29
36
27
26
35
37
32
52
58
18
57
53
19
23
20
16
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.45
10 -0.01
12 -0.15
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.28
26 0.42
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
4 -0.36
5 -0.53
6 -0.36
7 -0.76
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0012F5AC00000001

> <PUBCHEM_MMFF94_ENERGY>
88.5267

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.72

> <PUBCHEM_SHAPE_FINGERPRINT>
11221954 11 18114173129879010716
11640471 11 16371824319135046911
12156800 1 12189630920129938734
128993 33 17388540406320824629
13911987 19 16696921505214218320
15274700 242 17187888258201500678
15664445 248 18046614883550641231
17349148 13 17775287205732901730
17492 54 17179392799181099614
18981168 100 16951132759362510936
20465049 17 17619907262642178325
20600515 1 16591150642505306393
20645476 183 17344937146749160731
21731516 1 15338826603641265148
229495 10 17900855684704216291
23419403 2 16317009000672829401
23557571 272 18116142440897637223
238 59 17629166511935900174
3052486 1 7803594005195387605
35225 105 16806177548977758277
469060 322 17976260454214287370
513532 50 16112547172219726844
57527585 21 18187938333846199213
6287921 2 17837511986630414676

> <PUBCHEM_SHAPE_MULTIPOLES>
484.01
5.52
3.48
2.72
3.23
0.22
-0.87
-0.8
2.29
-0.94
1.44
-1.8
-0.86
1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1046.034

> <PUBCHEM_SHAPE_VOLUME>
266.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$