9824145
  -OEChem-04192418373D

 39 39  0     1  0  0  0  0  0999 V2000
    3.4928    0.6793   -0.4339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566    0.6003   -0.3145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -2.6336    0.5678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.5918    0.0775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1332   -0.1460   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8222   -0.0606    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -0.1676   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -1.2983   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.8998    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -1.3626   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1521    1.3422    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.3649   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -0.2741   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924    2.2615    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    2.9966   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -2.5081    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286   -1.5559    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    1.6237    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150   -1.1688   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    0.3519   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    0.5477    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877   -1.0528    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -0.1885    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4436    1.0428   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    0.8097   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288    1.8026    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -2.2566   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451    1.5201    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.3224    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3206    0.7798    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233    0.6420   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    3.1978    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737    1.4676    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119    2.3616    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    3.9537   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    2.7382   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    3.1243   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -3.3904    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -1.6820    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9824145

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
36
57
7
59
61
42
81
26
20
67
56
23
58
44
71
60
62
31
73
13
68
37
53
48
69
40
8
18
84
30
10
41
21
83
14
32
78
11
80
55
6
54
24
76
4
9
70
2
66
17
74
46
16
3
28
77
65
29
79
12
63
75
27
85
19
38
72
86
52
51
25
49
64
39
5
35
22
47
82
43
15
50
33
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.03
11 0.27
12 0.08
13 -0.15
16 0.16
17 0.16
2 -0.9
24 0.36
25 0.15
27 0.15
3 -0.62
31 0.15
38 0.15
39 0.15
4 0.27
5 0.14
7 -0.29
8 -0.18
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
3 9 14 15 hydrophobe
6 3 10 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0095E79100000001

> <PUBCHEM_MMFF94_ENERGY>
41.047

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17895770477938100947
122479 349 18266178516390079790
12390115 104 18121511412385084652
12403259 327 16226324923451356736
12633257 1 16660644115276885201
13533116 47 18115311051820950747
13878862 14 18190722169087399381
13955234 65 18337107852389545283
1420 369 11241963785338141449
14251732 16 18410860984669518515
14251764 30 14058095574780093680
15342168 16 18336266850716692077
15475509 35 16516237419412863866
17810953 82 18411420617706037405
1798214 55 18339922739890607708
1813 80 17769383721134226966
18186145 218 18411981381879223398
19752476 56 17917710240580975608
19784866 34 18270956955185227696
20621476 66 18266741471245798796
21033648 29 17458616775606697029
21065201 7 15647617727527432223
21503847 285 18271813380264534094
21524375 3 18195515129171989374
22182937 141 18123754420089361634
22854114 111 18408882932126094750
23532345 1 18408605859691173065
23559900 14 17313676944861741539
31174 14 18188204282584413438
351380 3 11386359344447125513
474 4 18337388343802400780
49207404 50 17968951897244765211
5104073 3 18334012796388230443
633830 44 18342455971420004006
76465 3 9438863663326540940
7970288 3 8718289930366033000
960060 61 11240000087376995249

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
11.34
2.96
1.05
15.59
0.37
-0.16
8.29
-2.61
-4.39
-0.3
0.33
0.22
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.117

> <PUBCHEM_SHAPE_VOLUME>
199.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$