25053855
  -OEChem-05082405053D

 42 43  0     0  0  0  0  0  0999 V2000
   -2.0529    2.3193    0.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908   -2.8784    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    0.4035   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.5257    0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    0.3388   -0.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417    0.4710    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -0.3985   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.3488    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1003   -0.4462   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    0.3717   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    0.0761    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538    0.6976   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    1.1268    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869   -0.6573   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6508   -0.4991   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -1.2172    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -1.6816    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    1.6627   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -1.0502   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1067    1.2688   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4370   -0.0850   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    1.1197    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    1.1387   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   -1.0606    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -1.0319   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -0.9932    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -0.9900   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971   -1.1093    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914   -1.0796   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    1.0261   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979    1.0542   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130    0.9992    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    1.5308    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6581   -1.1108   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   -1.1767    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -2.0106    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5377    2.7247   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114   -2.0998   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8923    2.0187   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4796   -0.3890   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725   -0.2503   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540    0.9540   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25053855

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
11 0.11
12 0.09
13 0.47
14 0.09
15 0.27
16 -0.14
17 0.47
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.9
30 0.36
33 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.87
40 0.15
41 0.36
42 0.36
5 -0.99
7 0.27
8 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
6 11 12 13 14 16 17 rings
6 12 14 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
017E4A9F00000001

> <PUBCHEM_MMFF94_ENERGY>
32.2284

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.767

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18113617881413315442
10411042 1 18050287265974558195
10730089 173 18409166606173462185
10968037 39 18335138691804484463
11315181 36 17775568645516450313
11524674 6 17132112454872933374
11719270 70 18131632254322435678
12091667 2 18408324393061849395
12236239 1 17894349977407397353
13288520 33 18412825798520042245
13533116 47 13901915458291259982
13885169 127 18413108334337941680
14251764 18 18186517696947088538
14251764 46 18410573980861758613
14933364 13 18413107265107408368
15183329 4 18408885118976650666
15419008 47 17704065184540007600
15510794 2 18059860546434854246
17093844 174 18409447002934059722
21267235 1 18336267933612725379
21360443 120 17676487229359863442
21792961 116 17632301143142388874
22224240 67 16805041827113465802
23035841 295 18407759235811658074
23402539 116 18342733023355586637
23521765 1 18341894087367297796
23559900 14 18342733048308096184
3004659 81 18334855035243279280
335352 9 18410568488632711605
33684 2 18410573980861758596
3545911 37 18411699872447750456
4073 2 18041846224728446426
4325135 7 18333169466853645246
559249 180 18408040723488907567
5758199 1 17748544849541413642
58260988 114 16081951359428805931
59755656 215 18341616984235174430
59755656 520 16805322214530222579
67856867 119 18261678194092217100
8209 1 18410573981679455612

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
24.49
1.78
0.6
68.02
0.43
0
-1.47
0.51
-3.29
0
-0.04
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.405

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$