57484132
  -OEChem-04232411333D

 45 46  0     0  0  0  0  0  0999 V2000
   -3.7987    0.4337    0.8488 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    1.1752    0.2909 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1881    1.6934    1.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2098    0.3988    0.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121    0.6007    1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    2.5010    0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.9605   -1.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503   -3.3180    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    0.1657    1.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241    1.1711   -0.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204   -0.4157   -1.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -1.1023   -0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396    0.6689    0.4857 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109    1.9525   -2.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -0.2375   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    0.0824   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -0.7139    2.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -1.1257   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -0.2786    3.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -1.6594   -2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870    0.1910   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.2759   -2.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    2.0794   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -1.9894    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -0.2725    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -1.6293    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -3.6307   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2950    1.5744    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -1.6884    1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -0.7964    2.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -1.4221   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    0.6967    3.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3562   -0.1967    3.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -1.0036    4.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -2.3553   -3.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -1.6646   -3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -2.3633    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    1.2508   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9380    2.5767   -2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -3.2162    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.2792   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -4.7195   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790    2.0183    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    2.0431    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2808    1.7615    1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 24  2  0  0  0  0
 13 21  2  0  0  0  0
 13 25  1  0  0  0  0
 14 23  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 37  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57484132

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.2
10 -0.57
11 -0.62
12 -0.62
13 -0.62
14 -0.8
15 -0.01
16 0.3
17 0.11
18 -0.15
2 1.45
20 -0.15
21 0.82
22 0.16
23 0.87
24 0.39
25 0.39
26 -0.15
27 0.28
28 0.28
3 -0.65
31 0.15
35 0.15
36 0.15
37 0.15
38 0.37
39 0.37
4 -0.65
5 -0.65
6 -0.65
7 -0.57
8 -0.36
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 acceptor
1 14 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
6 11 15 16 18 20 22 rings
6 12 13 21 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036D236400000001

> <PUBCHEM_MMFF94_ENERGY>
78.9006

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 12822730647495139124
10369192 42 16519369064546515844
11552529 35 16558167419475382166
11578080 2 17983256500573282813
11725454 13 14189006701509813087
12156800 1 16166718349178241271
12293681 4 17168688744447995765
12553582 1 18260268529763774030
12596602 18 17704354381540595435
12633257 1 17676492769344818267
12788726 201 17128455638645347047
12892183 10 18341902831519864257
13583140 156 18342181102609383809
13911987 19 17458620134355589782
13965767 371 17630348362608658177
14251751 18 15574710318006079704
14341114 328 17703501173465282920
14787075 74 17700390745264662840
14840074 17 18261947540265536180
14955137 171 18335432261710112428
15422964 175 17969789579118531150
1813 80 18261393312915777332
20511986 3 18058708270068034737
20600515 1 16630536110926953712
20739085 24 18335984173412856430
23419403 2 17168706465324445677
23559900 14 18117016393738329107
3286 77 17168152260125002781
392239 28 17627766915354554162
469060 322 18265028349828175174
59755656 520 17540564704180502020
6287921 2 18341614763948027014
9849439 229 16628583306084350449

> <PUBCHEM_SHAPE_MULTIPOLES>
517.94
9.15
3.02
2.63
2.51
1.77
-0.26
-1.57
-6.06
1.61
0.82
-2.3
-0.42
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1066.638

> <PUBCHEM_SHAPE_VOLUME>
296.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$