70408335
  -OEChem-04242421283D

 31 31  0     0  0  0  0  0  0999 V2000
   -3.1148    0.7304   -0.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -1.2361    0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492   -1.9753   -0.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790    0.0100    0.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.5043   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    0.4267   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    0.6558   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.1941    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -0.1099   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    1.2699    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -0.0341   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767    1.7582   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -0.1263   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -0.7264    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.3166    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1083   -1.2156    0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.8092    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    1.6756    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408   -0.6484   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    1.8086    1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -0.5133   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    2.0756    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.5405   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052    1.7254   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5018   -0.1346   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    0.8478    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6388   -1.6792    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   -1.2293    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1779   -1.0512    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8496   -2.2032    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -2.0855   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  3  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70408335

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
65
63
89
87
38
47
60
24
10
52
44
23
91
96
43
94
92
86
73
16
84
15
27
35
66
32
51
39
33
88
7
62
74
4
22
83
68
36
64
6
40
72
70
37
5
78
79
45
41
20
2
82
95
75
59
26
31
90
93
25
28
71
17
29
9
56
67
50
18
30
13
34
11
46
12
54
53
77
14
49
42
80
58
19
85
57
61
48
8
21
76
3
81
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 -0.15
11 -0.15
12 0.14
13 0.06
14 -0.14
15 0.66
17 0.71
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
27 0.15
3 -0.65
31 0.5
4 -0.57
5 0.03
6 -0.17
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 17 anion
6 5 7 8 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0432588F00000001

> <PUBCHEM_MMFF94_ENERGY>
50.5793

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17131544050458543563
11128504 68 14707213222923411990
11796584 16 18187080659500880579
12596602 18 16487251101380340427
12670543 26 13551461545363972971
12670546 177 13407083616837569067
12714333 28 8214142949718880543
13140716 1 16987423399078590597
13288520 33 18040998427847644263
13533116 47 18341895190873336186
13675066 3 18131060511889885844
13760787 5 18059565923402811485
13862211 1 17917706912023227095
14251764 18 18202569488791884473
14252887 29 17846502496169647438
14341114 176 18343867706027593518
14350574 20 18259987067798448396
14911166 2 13839986616354259741
14993402 34 13984664749925084797
15209294 21 14549022061260986459
15501527 24 13695589957717966739
17959699 21 8790884086219986782
18222031 100 16443062824407974357
187816 3 14129059205575438285
19026448 4 18114173146784352389
193927 3 18340218405407511894
19784866 240 18260275135486674367
200 152 18411416202568723833
20281389 69 11600009838439222739
20645477 70 18334857221075333306
21267235 1 18202286871343310438
21637258 2 18040988557839004059
22224240 67 16630521852031124031
22713019 99 16153709834020539249
231179 274 9079113371702842576
23402539 116 18261106362367720285
23402655 69 11891324366487163515
23557571 272 17603861182987438885
23559900 14 18187081801413509432
26918003 58 18410571790507585025
2838139 119 10303815341503855579
2916195 48 11815894552996551919
3286 77 18187082849781142780
33382 64 18259705575410137291
4047638 21 12031795768206296229
4072396 5 17346602958779420997
42 15 18412826875892214908
4325135 7 17749112223242487022
465052 167 18342745134345989063
5104073 3 17987230041733578138
5374978 207 17917991693919202568
59682541 35 18272078453468023874
59755656 520 14405182863267435660

> <PUBCHEM_SHAPE_MULTIPOLES>
326.37
12.43
1.48
0.98
4.35
0.08
-0.17
6.27
2.65
-1.03
0.17
0.21
-0.01
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.262

> <PUBCHEM_SHAPE_VOLUME>
185.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$