70468173
  -OEChem-04242420063D

 33 33  0     1  0  0  0  0  0999 V2000
    4.4413    0.2485   -1.3887 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    2.5269    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    1.7230    1.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    0.3723   -0.0777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7786   -0.6579    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050   -0.2771   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -0.2098    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -1.3220   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    0.2542   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375    1.5895    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -1.2238    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5021   -0.9861   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -0.2959   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    1.3420   -1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -1.7738    1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -1.3100    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    0.6953   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -0.7752    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -1.6398   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    0.6823   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -0.1404   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113   -1.4287    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -2.2972   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -1.5971    1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9081   -0.0326   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507   -1.7637   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402   -0.9127   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    2.1450   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    1.8472   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    0.9342   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -2.5599    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576   -1.7488    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    3.3009    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70468173

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.66
11 -0.15
13 0.18
14 0.14
15 -0.15
16 -0.15
2 -0.65
24 0.15
3 -0.57
31 0.15
32 0.15
33 0.5
4 0.2
7 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 10 anion
4 4 5 6 8 hydrophobe
6 7 9 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0433424D00000004

> <PUBCHEM_MMFF94_ENERGY>
33.9946

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 17676203584917797774
11578080 2 18120060988659890172
12553582 1 18201710791311277847
12633257 1 13398632753444707055
13538477 17 18197499515188617608
13583140 156 16627396911442382290
14115302 16 18334293218870995735
14576447 43 18333729143272269511
15848700 24 17774998012183021375
16752209 62 18342454799215645959
16945 1 18334305292108194530
17844478 74 15769775710934493008
18186145 218 14923944518515980783
18222031 100 17489580195433836063
19784866 140 18412270531704243415
200 152 18334014990567612487
20369508 70 18200299048540604903
20645477 70 17821722815067351443
20671657 53 17895749604223086127
22112679 90 18199771196648736537
228727 97 18410866459776822752
23184049 59 10159713368841369711
23402539 116 18201444661666705086
23402655 69 17821723940548905551
23419403 2 17904436892928572032
23557571 272 17560810900428871116
23598291 2 18116435830002694510
2748010 2 17391385131286759524
3060560 45 17749105621229458638
31174 14 15913319195998266666
3286 77 18340758253238140042
57096353 35 18333741212298871126
603831 33 18407760326359038702
7164475 11 18264766571518801389
77492 1 18263651671128633920

> <PUBCHEM_SHAPE_MULTIPOLES>
319.4
8.19
1.97
1.43
7.87
0.5
-0.24
-3.11
4.57
-0.1
-0.64
-0.28
0.49
-1.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.005

> <PUBCHEM_SHAPE_VOLUME>
189.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$