70463822
  -OEChem-05062401303D

 36 36  0     0  0  0  0  0  0999 V2000
    0.8462    3.3639    1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -3.4025    1.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573    2.4249    0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -1.9504    0.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    0.0110   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    1.3219   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -1.2430   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -0.0426   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    2.6051   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -2.5632   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -0.0441    0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -0.0935   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.0962    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -0.1457   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273   -0.1469    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    2.7794    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -2.5747    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -0.2033    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    0.0508    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    1.3422   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    1.3272   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -1.3248   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -1.1146   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    2.6345   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    3.4729   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980   -2.7602   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305   -3.3888   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -0.0051    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.0945   -2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -0.0951    2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -0.1836   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1749    0.8097    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3520   -0.7504   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098   -0.7215    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    3.4727    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -3.4235    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 35  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70463822

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.65
10 0.06
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 0.66
17 0.66
18 0.14
2 -0.65
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.5
36 0.5
4 -0.57
5 0.14
8 -0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 16 anion
3 2 4 17 anion
5 5 6 7 9 10 hydrophobe
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0433314E00000002

> <PUBCHEM_MMFF94_ENERGY>
32.3552

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 18339374023194723814
12788726 201 17543638525920643679
13275264 69 17833264221046012370
13681431 1 18337403629622415766
14178342 30 18047199819652543143
14787075 74 18187372012976517142
14817 1 15288685510492158460
19765921 60 17772473640754536361
20645476 183 17619075365846811813
21061003 4 18264204716761272927
21524375 3 17983860269932159333
21731228 192 18050282871067116168
23419403 2 17971165093950455652
23526113 38 17240779336576759267
23557571 272 17834105343278500278
23558518 356 17692247860732959894
23559900 14 17749119919502115015
305870 269 18268708479687123349
3286 77 18186809041584773423
35225 105 17402908107276449960
394222 165 17988373683928760819
4340502 62 18125731325439057123
495365 180 18334298695281118235
57672749 33 18410569574399516218
7364860 26 18412831295624487487
81228 2 17400084071558057430
9981440 41 16338066271832627656

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
5.17
3.82
1.6
6.56
0.48
0.14
-0.67
-1.25
-5.06
-1.5
-0.16
-0.03
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.547

> <PUBCHEM_SHAPE_VOLUME>
201.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$