24832037
  -OEChem-05072402463D

 40 41  0     1  0  0  0  0  0999 V2000
    2.6980    1.6206   -0.2039 P   0  0  2  0  0  0  0  0  0  0  0  0
    5.0741   -0.0613    0.2199 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -0.9120   -1.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -3.8040   -0.4352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -2.9334    1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    0.3888   -0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -1.1398   -0.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    0.9215    0.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    2.3522    0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    2.5321   -1.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031    0.8811   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -0.2215    1.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.3477   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -0.0927   -0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    1.0797    0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    3.3542    0.5019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -2.6443    0.3573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4711   -1.9975    0.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4437   -1.5816   -0.5469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8839   -1.2788   -0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2561   -0.5400    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    1.0944    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691   -0.1019   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6095    2.2412    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    2.1908    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604   -2.9426    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -1.2955    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -2.0124   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -1.9414   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -1.0294    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587   -0.0078    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -4.1620   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -2.4436    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    1.0953   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    3.1717    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    3.2124    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985    3.3665    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095    4.2323    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718    0.4832   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6879   -0.8504    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  7 23  2  0  0  0  0
  9 36  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  2  0  0  0  0
 16 25  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24832037

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.51
10 -0.7
11 -0.77
12 -0.77
13 -0.7
14 -0.47
15 -0.66
16 -0.85
17 0.28
18 0.28
19 0.28
2 1.51
20 0.58
21 0.28
22 -0.04
23 0.84
24 -0.14
25 0.49
3 -0.56
32 0.4
33 0.4
34 0.15
35 0.15
36 0.5
37 0.4
38 0.4
39 0.5
4 -0.68
40 0.5
5 -0.68
6 -0.55
7 -0.57
8 -0.54
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 15 donor
1 16 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 9 acceptor
4 2 11 12 13 anion
5 3 17 18 19 20 rings
6 14 15 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
017AE82500000001

> <PUBCHEM_MMFF94_ENERGY>
11.3804

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.308

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834958946939359351
1100329 8 16899340036735042144
11405975 8 18189049953524215242
12107183 9 18262230033196852082
12403260 363 18410568526459060223
12633257 1 18113892767466978476
12788726 201 17756437310639356626
13177829 73 18412542081201345968
14251764 38 18411423937731055484
14420673 8 18261671477101164554
14466204 15 18340762650773182112
14787075 74 18264202686091074391
14790565 3 18410296865688738852
15042514 8 18120938562527336275
15196674 1 18341612590230292812
15256400 18 18411136918426221732
15295992 7 18129377257986880696
17818456 19 18408886274022198572
21033648 29 17845918698407977146
21279426 13 18270966713646232606
21524375 3 18412261735764020023
23402539 116 18342448279302232247
23558518 356 18116714225936039202
23559900 14 18197494228759356160
350125 39 18410012143621443101
351380 180 18343299288174512132
3680242 22 18264772047881594576
392239 28 18263096530058980843
474 4 18336547106196782413
5104073 3 18119259363890499817
532947 4 18199757955550003878
5385378 56 18196938759926288507
6138700 20 18197501719119010414
6328613 192 18334862762179822684
7226269 152 18059855048064546576
9981440 41 18410013217611707163

> <PUBCHEM_SHAPE_MULTIPOLES>
442.68
11.72
3.73
0.98
10.33
0.83
-0.08
-6.3
-1.13
-2.95
-0.35
0.65
0.05
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.056

> <PUBCHEM_SHAPE_VOLUME>
261.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$