69706233
  -OEChem-04182407063D

 47 49  0     0  0  0  0  0  0999 V2000
    0.1148    1.8486    0.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441   -3.7348    0.8200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    0.2811    0.8160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    0.4306   -1.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -2.2747   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011   -1.1238    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -3.3805   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -2.5913    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    0.1617    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.2903    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    1.1419   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121    0.9761   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    2.3207   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    1.1514   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    0.3443   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    2.4809   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -0.4247   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489    1.4408    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    1.0405    0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    0.9681    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -0.4973   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872    0.1992    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -1.1810   -2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    1.7124    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005   -2.6898   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -1.9182   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -3.0622   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -4.2638   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -2.4625    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -2.8197    2.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.4674    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -4.5078    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    0.0025   -1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    1.7183   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    3.1240   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382   -0.0930   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011    3.3914   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    1.5162    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    1.6550    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.0914   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939    0.1344    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.9141   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -0.4966   -3.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613   -1.7337   -2.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017    2.7860    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.5376    3.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4026    1.3930    2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69706233

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 -0.29
11 -0.14
12 0.2
13 -0.15
14 0.57
15 0.12
16 -0.15
17 -0.14
18 0.16
19 -0.15
2 -0.9
20 -0.14
21 -0.15
22 -0.15
23 0.14
24 0.14
3 -0.62
31 0.15
32 0.36
35 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
5 0.14
6 -0.17
7 0.27
8 0.41
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 donor
6 15 17 19 20 21 22 rings
6 2 5 6 7 8 10 rings
6 3 9 11 13 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0427A1F900000001

> <PUBCHEM_MMFF94_ENERGY>
64.1427

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917440791713062668
11045977 3 18202562887121318524
11112241 14 17703214196044869160
11370993 70 17846501456371239678
11720765 8 16906912923842204567
12156800 1 14422416587225753986
12166972 35 13901895700808980872
12236239 1 16443355242961757932
12422481 6 17242723191414361057
12553582 1 17386000693827917980
12633257 1 18262786467374097112
12788726 201 17973173004204602859
13004483 165 17836921575015084991
13544592 145 18271255910874090062
13583140 156 17274257382715301048
13726171 33 17608978374759947476
14081887 123 18339069476054593088
14178342 30 18262796392874693290
14251757 17 18202006486338759755
15375358 24 18273494555160801516
16752209 62 18113900476432342063
20554085 129 18193254331428764225
20715895 44 14114735721930137849
20832881 197 17769949973621229126
21033648 29 18339913814558884560
212916 134 18336257960055293729
23557571 272 18342180028688022850
23559900 14 18341337712982602252
23728640 28 18260834838402992499
3298306 158 18116716210100147357
3411729 13 17826517652738575905
4015057 19 17632283588714771168
469060 322 16840479253684234382
508706 21 18411987991655070142
5265222 85 18189639214764238822
5309563 4 16894845825584986186
5364581 5 18122895697836406048
5385378 56 18048042874641478465
5924683 9 18199739409532306391
59755656 215 18261962856440491567
602551 16 18333730243395352524
9709674 26 18269837669570173412
9862522 239 17822838780951819309

> <PUBCHEM_SHAPE_MULTIPOLES>
473.1
10.1
3.37
1.76
6.21
2.99
-0.03
-5.19
-1.55
-3.48
-0.59
1.87
0.14
1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1010.602

> <PUBCHEM_SHAPE_VOLUME>
260.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$