2809704
  -OEChem-09192602553D

 37 38  0     0  0  0  0  0  0999 V2000
   -1.8468    1.6552    0.9698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529    0.0348    0.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7307   -1.5982   -0.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0179   -0.0204    1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1043    1.0476   -0.4413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -0.2388   -0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    0.4514   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -0.5117   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.3017    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    0.2432   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    2.0082    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    0.9672    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0293   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.1885    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -0.0345   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -0.8610    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050   -1.5943    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -0.8746   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8058   -0.7581    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    1.1378   -1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -1.0472   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -1.2704   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    0.6647    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.0428    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -0.4664   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.9346   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    2.7359   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    2.5596    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726    0.6868   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -1.5016    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437    0.2325   -1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -1.0388   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300   -0.9307   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718   -2.3372    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -1.8993   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884   -0.6277   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5888   -1.5420    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2809704

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
85
54
24
53
76
12
38
51
11
29
84
55
46
3
86
22
27
48
2
32
7
8
78
6
59
37
66
63
28
18
50
70
5
71
36
40
44
47
67
17
19
56
10
26
80
9
20
88
77
62
75
58
68
43
15
14
41
49
79
73
33
25
60
4
82
69
13
81
34
83
45
21
65
52
42
23
16
30
87
72
35
74
39
57
89
64
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.3
11 0.3
12 0.57
13 -0.3
14 -0.3
15 0.34
16 -0.15
17 -0.15
18 0.34
19 0.66
2 -0.56
29 0.15
3 -0.65
30 0.15
33 0.15
34 0.15
37 0.5
4 -0.57
5 -0.66
6 0.05
7 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
3 3 4 19 anion
5 6 13 14 16 17 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002ADF6800000001

> <PUBCHEM_MMFF94_ENERGY>
23.8274

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.676

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10015863193201098758
10354089 29 14117799120159854378
106641 1 17988917903867375530
10753850 27 17968089815645940266
11796584 16 18040994016705643915
12596602 18 17846498123534212082
12616971 3 17561077051252641301
12633257 1 17988925604063417511
12670543 26 13262673716758872080
12714333 28 7997970171762790622
13533116 47 18334296500257697240
13668630 136 16732987544253048219
13685833 64 18040436598601235827
13862211 1 18411135848884646903
13955234 65 18192713564633403672
14178342 30 17773327741840051160
14251751 18 17531258304571273811
14251752 14 17822004264674684973
14251764 18 18130786801749718860
14528608 73 11169912801407609523
14863182 85 18131362886251559742
14911166 2 13406796627069998812
15048467 5 9511461125815254250
15183329 4 15213292011376938239
15348495 7 16128083555093173715
15475509 35 18335405851982616386
17134984 74 16660362597392817482
17492 89 18047465630979094634
17834072 8 13407079197374061654
18335252 114 9871473093032978634
19784866 240 17967819336059748813
200 152 17749105552836600676
20028762 73 18060133284203789431
20281389 69 11384116327825664626
20526848 3 10519983789858383394
20567600 247 17676204702052562755
21150785 3 16008755718820694614
21267235 1 18343024372451619654
21637258 2 17894622643706844898
22079108 93 14836399241980006574
22224240 67 15770053939237870015
22956985 138 17912093750635351302
23402539 116 18272646836101490797
23402655 69 11819268971340856197
23522609 53 18193588677210509941
23559900 14 17677336150598130837
26918003 58 18201721769289370957
270888 7 10447632622348153002
2767999 5 9583518707052806323
2838139 119 10735877248884815891
28498 318 18187078443745869295
293599 30 9151172056124406493
29717793 49 16660645150205631439
3009799 131 14418137331331072102
33382 64 17895191074070392402
351380 3 18409444791105283075
46194498 28 16081090402600085950
465052 167 18412827993047994142
5104073 3 17845377824797551083
59682541 35 17703784860287133026
59682541 52 16225766324173069414
76465 3 18333727992495100224
8863177 126 18117003384699485179

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
15.86
1.62
1.11
13.81
0.25
0.07
-10.39
-2.94
-0.2
-0.38
-0.14
-0.02
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.665

> <PUBCHEM_SHAPE_VOLUME>
204

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$