24818225
  -OEChem-04232423253D

 47 48  0     1  0  0  0  0  0999 V2000
    4.4523    1.7468    1.5397 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    0.0369   -2.2948 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    1.3453   -1.5166 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857   -0.5219   -0.4987 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -2.8794    0.2632 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -1.8924    0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    3.1664    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    1.0041   -0.8521 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7575   -1.3763    0.3216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330    1.9977   -0.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.4276    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735    2.4294   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -1.0684    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    2.5910    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6206    0.8120   -2.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -2.7302    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    1.9331    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -2.7704    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.2944   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    1.2308   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    2.5081    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -2.7561   -0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -2.8213    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.8058    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    2.4445    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.5377   -1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -2.7929   -0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -2.8582    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -2.8440    0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    0.8017    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    0.6331    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3134    2.9573   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    2.9286   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -0.2515   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386    1.1942   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840    1.3215   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -3.2711    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -3.2234   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -0.6116    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5515   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    0.8483   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534    3.0186    1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -2.7131   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -2.8304    2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    2.8971    2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -2.7792   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -2.8964    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 25  2  0  0  0  0
 21 42  1  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 23 28  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24818225

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.55
11 0.33
12 0.33
13 0.57
14 0.57
15 0.27
16 0.44
17 0.12
18 -0.14
19 -0.15
2 -0.34
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 1.16
27 -0.15
28 -0.15
29 0.19
3 -0.34
39 0.37
4 -0.34
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.19
6 -0.57
7 -0.57
8 -0.81
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 donor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 donor
6 17 19 20 21 24 25 rings
6 18 22 23 27 28 29 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>
4

> <PUBCHEM_CONFORMER_ID>
017AB23100000001

> <PUBCHEM_MMFF94_ENERGY>
64.9595

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17763750892603758713
11513181 2 17842271467582947959
11578080 2 17313937499395424807
12156800 1 16191928982624449515
12422481 6 18118375450719922594
12553582 1 16752406310593709607
12788726 201 18047194334731561704
13122387 1 17113815190064788083
13140716 1 17979069714912605785
13402501 40 18268718375449664983
13617811 41 18186798085398021765
14251757 17 18201730581976907794
14251757 5 17901401300417180500
14725015 67 17760071209765366483
14931854 50 18338519629634942303
17093844 170 18410292557741387616
17138139 8 18343008982934958492
18336668 15 17899416385761040910
20764821 26 18267582588216994109
20905425 154 18411424977377021575
21421861 104 17549280133163388984
23559900 14 18410570699549774108
238918 7 18270675493246633538
27425 322 16733559221358819741
3052486 1 18261667186117066520
3298306 158 18337098043131886789
338550 245 18260546715022278346
445580 102 18340209600840729663
463206 1 18051979116977316568
5047190 48 17260177221378343624
508706 21 18191866936574595503
5265222 85 18119248617329073064
56638632 33 17611733514511974218
59755656 215 18336543923942787047

> <PUBCHEM_SHAPE_MULTIPOLES>
542.9
8.83
5.02
1.64
3.8
2.3
-0.31
-2.52
-1.61
-0.1
1.45
-0.9
-0.31
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1136.907

> <PUBCHEM_SHAPE_VOLUME>
308.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$