69668453
  -OEChem-04242400333D

 40 41  0     0  0  0  0  0  0999 V2000
   -4.5598    0.0642   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642   -2.4050   -0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.5988   -0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -0.3979   -0.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    1.9678    0.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    3.3380    0.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211   -1.4008    1.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0084    0.9637    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -0.2783   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    1.0768    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    2.0521    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    0.7314   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -1.3911   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -0.0516   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -1.2868   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -0.5901    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252    1.8058   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -0.9166   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    1.3680    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -3.1464    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -2.1021   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417    2.0515    0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -2.3664   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    2.6656    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.0494   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068    1.6964   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    3.5939   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    4.0815    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -0.2859   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -2.2497    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -1.1221    1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047    1.7540    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8376    2.0577   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830    1.2731    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131   -1.7603    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -2.7490    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853   -2.7080   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   -4.0019    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2762   -2.5289    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7931   -3.5178    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  3  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69668453

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
34
30
19
42
22
9
29
21
44
32
1
28
10
36
40
15
39
2
46
47
4
37
25
14
12
27
33
43
5
24
31
41
13
8
20
18
38
3
45
16
23
11
17
26
6
49
48
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 -0.15
11 0.41
12 0.72
13 -0.15
14 0.08
15 0.08
16 0.2
17 0.37
18 -0.29
19 0.28
2 -0.36
20 0.28
21 0.14
22 0.15
23 0.15
27 0.4
28 0.4
29 0.15
3 -0.57
30 0.4
31 0.4
4 -0.62
5 -0.62
6 -0.9
7 -0.9
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 6 donor
1 7 cation
1 7 donor
4 3 4 5 12 cation
6 4 5 8 9 11 12 rings
6 8 9 10 13 14 15 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
04270E6500000007

> <PUBCHEM_MMFF94_ENERGY>
107.7706

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341608256850903951
10616163 171 18411982434115010294
12236239 1 18113623348331585886
12553582 1 18336814312896678954
12555020 224 18410562977857374631
12788726 201 18191303784551619832
13140716 1 18413388756435676857
13167823 11 18335983159362886838
13760787 19 18334017219724107084
13862211 1 18342454825080194079
14790565 3 18267592308298431177
15042514 8 18411141320735967147
15099037 51 18411416181589857061
15196674 1 18411419552664261710
15442244 35 18340486785097508781
17492 89 18266741470401656591
17804303 29 18343019990756906361
18186145 218 17676761050334878686
19141452 34 18273494563592474015
20281475 54 18337109067769772508
21267235 1 18410300181065660298
221490 88 18192435387921654403
22950370 63 18337961180844370954
2297311 6 18272095942347973254
23366157 5 17972593557097577613
23402539 116 18130780123508337373
23557571 272 17916306044041584980
23559900 14 18413384346079523528
3004659 81 18260828189930371870
335352 9 18411981326118618549
34934 24 18270114746722334756
350125 39 18338800005548962924
4214541 1 18410292510185309615
5104073 3 18341895233374551874
5486654 36 18261401091392077419
559249 180 18118118066035192410
59755656 215 18268432326190801478
633830 44 17168144567580067240
67856867 119 18335980978374276740
7970288 3 18340483469415405486
9709674 26 18262521527947460386
9981440 41 17400075769587598568

> <PUBCHEM_SHAPE_MULTIPOLES>
395.53
10.72
3.11
0.73
6.49
0.18
-0.07
5.3
0.04
-1.37
-0.39
0.14
0.15
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.581

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$