69942505
  -OEChem-04262409013D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.0867   -0.5722   -0.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.4771    2.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -1.1891    0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929    0.1872    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -2.0863   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    0.4353   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358    1.2306    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1527   -3.4953    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    1.7270   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058    2.5223    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330    2.7706   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -0.4536   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -0.0425    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -0.7457   -1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    0.0765    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799   -0.6266   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.2155    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -1.6400    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -1.1432    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -1.6522   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -2.1440   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    1.0530    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -4.1101   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -3.4845    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2063   -3.9717    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    1.9365   -1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    3.3347    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    3.7759   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    0.1715    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -1.0659   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -0.8538   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0126   -0.1247    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.6377    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69942505

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.17
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 -0.15
2 -0.53
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.14
6 0.08
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 8 hydrophobe
6 12 13 14 15 16 17 rings
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
042B3CE900000001

> <PUBCHEM_MMFF94_ENERGY>
48.9222

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18059857212284555508
11265709 11 18265058122995586779
12363563 72 18191873546445043403
12500047 106 18266463100711999246
12553582 1 18190193466960739067
12670545 47 18272090469868905220
13083527 12 17907849953330619063
13538477 17 17967820405306307916
13583140 156 18126818604888938578
13764800 53 18268713818162719080
14178342 30 18335696113966587234
14289901 80 18335425673061196026
14787075 74 17536600968956531212
15295992 7 17560798762872333600
15653759 3 18271811190015738490
15669948 3 18113910320513091973
16945 1 18335141938583729477
17357779 13 18129366250460506751
17844478 74 18131635612073594502
18186145 218 15985099734986759792
18219364 16 17275096237204640986
19049666 15 17914905222966778750
200 152 16443056227517698334
20715346 28 17917710193140785996
21452121 199 17905889528551712259
21650355 55 18408600396524421105
22112679 90 17968396605254969173
22943178 12 18060140912323454662
23419403 2 17687425334098836933
23493267 7 18268994181175046648
23557571 272 18342739628160836173
23559900 14 18340773633072967454
257057 1 18193279826390737965
27216 239 17986929981943215224
2748010 2 17846213345785607476
5902787 121 17973443492744927027
6049 1 17989213641997881204
621550 5 17485967195776853734
6442390 28 17981060621808304561
7097593 13 17970051254728504994
7615 1 17603865602745818652
77492 1 17168152212885306020
81228 2 18410580587070202959
84936 182 17190099323980464409
88987 49 18334857160782293508

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.73
2.94
1.4
4.47
0.71
-0.35
2.07
-1.25
-5.15
0.21
1.42
-0.09
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
717.972

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$