70561393
  -OEChem-04162401533D

 28 28  0     0  0  0  0  0  0999 V2000
   -7.5408    2.5370    0.2163 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224    1.3619   -0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -0.3416   -0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -2.4501   -0.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -0.4682   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.8813   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -1.2024    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    0.7618   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    1.4963   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -0.5876    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -1.1096   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -0.4661   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603   -1.2343   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    0.5522    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -0.9110   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979    0.1538    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1200    1.0266    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684    1.4874   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -2.2550    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    2.5466   -0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0176   -1.2163    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -2.1962   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    0.6120    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263    1.1901    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7984   -0.2625   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    0.1901    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4336   -1.4868   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -1.5839    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70561393

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
8
73
61
5
19
88
41
38
62
50
67
58
36
71
28
86
44
76
46
39
80
16
51
57
60
9
59
69
7
27
15
87
83
32
75
3
13
14
29
54
82
65
11
53
43
12
24
79
40
31
20
52
4
26
84
81
35
17
23
25
74
45
47
77
37
49
63
18
22
34
10
21
2
48
56
66
6
78
30
33
85
42
68
64
70
72

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.01
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.28
15 0.48
16 -0.2
17 0.01
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.43
4 -0.57
5 0.03
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0434AE7100000001

> <PUBCHEM_MMFF94_ENERGY>
45.1403

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18113901580513061858
11089746 13 18130220553361744884
117890 112 18412825781007792209
12236239 1 18341048605506225222
13167372 99 18338517439650305841
13668630 136 8646773300337864441
13785724 45 17688868640468629979
14123256 34 7925909296881830761
14251764 18 18260829311143656839
14729087 3 18201716262540294297
15048467 5 18412262831128301921
15238133 3 18187937200116873948
15501527 16 18409167706212558629
15778101 99 18411421713766125455
20281389 69 18188210906278499877
20526848 3 18411703162852011921
20621476 66 18411703175557357853
20621476 8 18412829058199721054
21150785 3 14549014390623638145
212847 35 18341891887589694523
21421861 104 17749937874527982458
22288116 15 17417514892578510925
23402539 116 18201996680975928334
23402655 69 18340203085238126694
270888 7 18339643331489498657
2838139 119 18342453768713859773
300161 21 18201998850098111634
312425 54 16660370255957549745
3545911 37 18410575119297357758
465052 167 11025806383718217537
5104073 3 18041553753896759114
59682541 35 18261407633629491953
59682541 52 17059505027642666606
77188 2 17185877191341633287
8272917 22 18410856529871171318
999808 66 11599707516667470349

> <PUBCHEM_SHAPE_MULTIPOLES>
344.18
19.43
2.16
0.67
19.43
0.18
-0.01
15.02
-2.12
2.32
0.03
0.03
0.08
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.641

> <PUBCHEM_SHAPE_VOLUME>
207

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$