24941262
  -OEChem-07312409073D

 43 45  0     1  0  0  0  0  0999 V2000
    0.8556   -1.4522    1.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -0.4758   -0.9982 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    2.8369    0.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -0.8271   -1.1947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6902    0.2194   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.1066   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    0.9293    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.1383   -2.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    1.5476   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728   -1.4379   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -0.8256    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    2.2607    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    2.5662   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364   -0.3684    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0074    0.6037    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854   -1.2811    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116   -1.7433    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275   -0.7245    1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    0.9991    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -0.8264    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3226    1.4540    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -2.7509    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    0.5413    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828   -1.7619   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    0.0716   -1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -0.2550   -3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230   -1.9264   -3.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -1.4728   -2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    1.8305   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -2.2781   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    3.0732    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    3.6005   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616    1.3838    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420   -2.7764    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3923   -0.9628    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    1.7141    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318   -1.5239    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842   -3.0192    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -3.0659   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -3.3289    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    0.8834    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    3.1666    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    3.4994    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24941262

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.15
11 0.54
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.73
20 -0.15
21 0.1
22 0.14
23 -0.15
25 0.37
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.44
41 0.15
42 0.4
43 0.4
5 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
6 14 16 19 20 21 23 rings
6 5 6 7 9 12 13 rings
6 6 7 10 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
017C92CE00000001

> <PUBCHEM_MMFF94_ENERGY>
82.9942

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17060346240343598095
10906281 52 18201447922586723269
11045977 3 18260551134221872817
11135609 201 18055620975104993752
11370993 144 18190461562923859699
11552529 35 18129940208336583555
11578080 2 17096911500284383093
12107183 9 17761209912589436290
12363563 72 14418138400356130519
12403259 118 18270388404510192792
12403814 3 18201432593246375237
12633257 1 18198913513423139161
12892183 10 18408324375802794063
12895836 83 16987438801322184348
12925494 130 18269550542560050297
13583140 156 18262507079270957390
14341114 176 18409736122957734354
14341114 328 18408890650198175937
14420673 8 17832707872590077178
14787075 74 18188208835270553697
14849402 71 18335137653188011088
15003188 33 9439405730800731450
15183329 4 10087649182107750897
15196674 1 18409166606015518464
17349148 13 16009039370971219419
17492 89 18337952273304193610
17844677 252 18340212894906247634
17980427 23 18343589547377916381
1813 80 16732991907417594727
18222031 100 15936414437686973454
19377110 9 18268691953022149210
200 152 12107787406200404246
21033648 29 17346020174271433921
21065198 57 18265331698909819848
21065199 12 18336827494130003274
21120745 212 17125910298917361519
21202864 24 17704071845749011279
21652331 79 18411698802827158216
21756936 100 18271799185835444734
23559900 14 18194962933252531799
3729539 64 16700086784552503788
392239 28 18260272970686079353
4214541 1 18337390435382817800
5104073 3 18337945685034670122
5207 123 8718286636505191120
6287921 2 18260272940911503868
6442390 28 18261394477137290082
960060 61 11671787108978638384

> <PUBCHEM_SHAPE_MULTIPOLES>
457.5
12.61
2.62
1.26
3.97
0.86
-0.84
0.5
4.79
0.84
0.16
-0.81
-0.5
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000

> <PUBCHEM_SHAPE_VOLUME>
249

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
