66882954
  -OEChem-05132401463D

 47 48  0     0  0  0  0  0  0999 V2000
    0.2154   -2.4022    1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2619    2.2659    0.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    1.0195   -2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    2.1672    1.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -0.2438   -2.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6748   -1.7033   -1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -0.4357   -0.2037 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1450    1.4473    0.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749    0.0616   -0.4063 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583    0.2233    0.2495 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2989    0.1928    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -0.5434    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -1.7928    0.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -0.4319    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -1.7522    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989   -1.9043   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -2.5290    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481   -0.5205   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.1761   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -0.4411    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -1.6726    1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    1.6163    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -1.0173    1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.0716   -1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569   -0.5301   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    3.6748    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6516    0.4685   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    4.2122    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025    1.6754   -3.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    0.1279    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115   -2.5455   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -3.5893   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -1.2545   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -2.1189    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    1.0553   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.9632    2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8933    4.1691    0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    3.8582    2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    1.2809   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308    0.8763   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4723   -0.0210   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    5.2891    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    4.0173    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    3.7123    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872    2.4001   -3.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979    0.9469   -4.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    2.2073   -3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 22  2  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 35  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 19  2  0  0  0  0
 15 21  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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 23 36  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
66882954

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.17
10 0.91
11 0.09
12 0.12
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 0.09
19 -0.15
2 -0.43
20 0.13
21 -0.15
22 0.63
23 -0.15
24 0.63
25 0.57
26 0.28
27 0.06
29 0.28
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.52
8 -0.52
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
1 9 donor
6 11 12 13 14 16 17 rings
6 15 18 19 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
9

> <PUBCHEM_CONFORMER_ID>
03FC8D8A00000001

> <PUBCHEM_MMFF94_ENERGY>
104.1431

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18269838627173995793
10670039 82 18339362964197275034
11513181 2 18054793879866753886
11640471 11 18041289798202626010
11828532 37 18268992153666204883
12166972 35 18040987415119149475
12236239 1 18186792574263825523
12553582 1 18341910592594300833
12788726 201 18340200796167965465
13583140 156 16298678230414086891
13782708 43 16917071027443301998
13965767 371 17610066668180948680
14739800 52 18267564966936734144
14790565 3 17552925023385249777
15295992 7 15213021582655459222
15420108 30 16967997949156984787
15475509 8 17774735165007013545
19026451 147 18270397316504054501
192875 21 17894352176678728844
20511986 3 18187913023624482790
20715895 44 17822844283036774263
21033650 10 18057906674446361746
21133410 90 18121467264100427061
21298829 104 17894345570802906189
21315764 21 17241054304889552813
2132832 1 17899394416533817667
22122407 14 16660652825523309613
235170 7 16988568961308810796
23557571 272 17775286049368633091
23559900 14 18128522950780398241
2838139 119 16732973233464300943
3298306 158 17692808611489786217
46194498 28 16845285077343868576
465052 167 11527373983327150675
474 4 17603308150213893058
57724786 102 15285647641796631310
5895379 119 18265358165294941788

> <PUBCHEM_SHAPE_MULTIPOLES>
539.89
12.08
3.46
2.28
5.54
3.66
1.85
-1.17
5.21
1.41
-1.92
-1.88
0.99
-2.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1149.396

> <PUBCHEM_SHAPE_VOLUME>
300.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$