132274143
  -OEChem-04242409533D

 46 48  0     0  0  0  0  0  0999 V2000
    1.1037   -1.2041    2.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.1580    0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    2.3128    1.0751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6982    2.5660    0.1930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -0.8332   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -0.0079   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -1.2545    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -0.7577   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.9739    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    1.1571    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    0.2666    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    0.0064    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -0.8398    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4987   -0.1028   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240    0.5364   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -0.2048   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -0.8184   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304    1.2848   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9118   -0.1463   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7526    1.9568   -0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9432    1.2413   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883   -0.7787   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7153   -1.2482   -1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.7456   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877    0.9403   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    0.2306   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -1.9100    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   -0.3681    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -0.1361   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045   -1.6746   -1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -2.9188    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -2.2154    2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -0.6835    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    0.7248    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242    0.9577   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0758   -0.5151   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -0.1515   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3088    1.3084   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -1.0046    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754    0.4805    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -1.8999   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360    1.8829   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8389   -0.7035   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784    3.0366   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8950    1.7644   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3599   -1.6646   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  3  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132274143

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.23
11 0.09
12 0.06
13 0.57
14 -0.14
15 0.09
16 0.2
17 -0.15
18 -0.15
19 -0.15
2 -0.66
20 -0.15
21 -0.15
22 -0.2
23 -0.18
3 -0.21
4 -0.21
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.18
5 0.14
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 23 hydrophobe
6 14 17 18 19 20 21 rings
6 2 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
07E257DF00000001

> <PUBCHEM_MMFF94_ENERGY>
44.0683

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14923944548644107187
10378564 45 18343302574589430032
10613725 11 17275102829752632460
106641 1 13334745634829171761
10670039 82 17917149395182843041
10674148 151 18113057126351628092
10730089 173 18342174449757867097
12390115 104 17895196623210551627
12516196 113 9367348141231844062
13177829 20 11963396249522615214
13533116 47 17895182260644722082
13914758 101 17203336567752116362
14251752 14 17418373579881533716
14341114 328 15285350734574715857
14840074 17 16153705440174121551
14933364 13 18411981377426097677
15119646 104 15267072414873154230
15183329 4 18271529710844423762
15475509 8 18040724645400103820
17857418 61 10879993579616832577
18335252 114 18202274805894413932
21315763 87 9007064577720900076
21585482 111 18045499717369452061
221357 26 18411981352152289412
22224240 67 9223224136321073452
23198884 109 18131632296712185523
23559900 14 18337110176762794000
2838139 119 18272365369873269013
3004659 81 18202280299689796312
3009799 131 14333404549546182922
328311 84 18341899605572455486
38570 142 18040999526874378555
4325135 7 7997966877960620492
5104073 3 17603854633293915507
54076057 255 16588313813023799508
59682541 35 8430304728638005982
59755656 215 18335423435393979222
59755656 520 18186795894431735631
633830 44 18189324835826411570
6438161 24 10807927172860109085
8988823 20 15195280946326593810

> <PUBCHEM_SHAPE_MULTIPOLES>
452.52
21.18
1.97
1.36
9.32
0.95
0.12
3.65
-9.1
0.41
0.44
1.64
-0.48
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.508

> <PUBCHEM_SHAPE_VOLUME>
256.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
