51158111
  -OEChem-04232408053D

 42 44  0     1  0  0  0  0  0999 V2000
    1.7626   -2.0154   -1.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    1.5161    0.6519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -0.7225    0.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -0.5944   -0.9604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    0.5510    0.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -1.4383   -0.2126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0045   -2.6695    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -0.4705   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -3.5014    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -2.2570    2.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831    0.4146   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    1.1154    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -1.0788   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301    0.7636   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045    2.2337    0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8574    1.8790   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574    2.6025    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -0.1736   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -0.3706   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931    0.4651   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    0.3297   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    1.3637   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370    2.0576    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988   -1.8094   -1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -3.3058    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -2.9757    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -4.4351    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -3.7671   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -1.6763    2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -3.1462    2.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -1.6644    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431    0.0562    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -1.3026   -1.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6938    0.2005   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    2.8023    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8306    2.1882   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7696    3.4651    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    0.6385    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -1.1898   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7542   -0.4176   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1812    1.5769   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247    2.9140    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  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  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51158111

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
11 -0.15
12 0.23
13 0.62
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.14
19 -0.11
2 -0.28
20 0.09
21 -0.15
22 -0.15
23 -0.01
3 -0.73
32 0.37
33 0.27
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.03
40 0.15
41 0.15
42 0.15
5 -0.57
6 0.48
8 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 4 5 8 cation
3 7 9 10 hydrophobe
5 2 20 21 22 23 rings
5 4 5 8 11 12 rings
6 11 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
030C9C5F00000001

> <PUBCHEM_MMFF94_ENERGY>
33.2885

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.777

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18343025522753768891
10411042 1 17761213611295840539
10692045 39 17896592895735682642
10906281 52 18339657671625742396
11524674 6 14490470893628354313
11823591 26 18114454583517391491
12633257 1 17531247300943695692
13402501 40 18343581850300876688
13540713 4 18267607778464851814
13673619 4 14332828445031113541
13690498 29 16557888174113881735
14123256 34 9727628427614396980
14251764 38 18194404613759269164
14528608 73 17989483013772920476
14950920 106 14707222031727445093
15183329 4 18130790032330237384
16110190 28 11963400643411685976
17780758 139 12540692613551935925
17844677 252 18193283116657543936
18608769 82 18341896342246493795
20281389 69 18261108552474077908
21033648 29 17168706311127402245
21298829 104 18340489959073916989
21401589 2 18409457972660329147
21424621 283 18337956684208998937
21585483 132 13253698365610909396
22950370 63 8286197266955283054
23559900 14 17916854828734539473
270888 7 18339360764736656405
2748736 6 18411694392312788548
2767999 5 18335136479796522804
2838139 119 18273210876829022596
2916195 48 18410013217299976541
351380 3 9943802283491045356
4073 2 18261958548567565002
4144715 1 18117006679324022546
4258327 124 17677908987518555117
441001 317 18340768229982964182
474 4 18334862663020346165
5104073 3 18040994047160955274
53917941 68 18334287674258263703
543368 44 18343300328422209349
59682541 35 18334870424580197041
5969126 39 18126279985751883719
59755656 520 18261106361587180230
6327066 14 18408318865592030949
636775 72 18342452686535718816
7288768 16 18259707774581098635
9981440 41 18410860979299060586

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
17.05
3.24
1.2
22.99
1.75
-0.31
-17.03
1.48
-3.08
-1.1
-0.56
0.39
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
958.933

> <PUBCHEM_SHAPE_VOLUME>
245.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$