473142
  -OEChem-06042102423D

 76 79  0     1  0  0  0  0  0999 V2000
   -2.0819    2.5259   -2.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6858    0.4891    1.7785 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624    1.3121    1.0671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.8756   -0.8391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1147    0.5196   -0.7816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6507    0.4745   -0.8659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1993   -0.4064    0.2965 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0319   -0.4557   -0.7812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0587   -1.6693    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753   -0.5212    0.2475 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6707    1.3251   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740   -1.7752    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.7701   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538    1.8914   -0.7880 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0556   -1.5274   -1.1277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2339   -1.6630   -2.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    0.8522    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670   -1.0746    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    1.9108   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2376   -1.4707   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905    0.9901    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -0.9780    1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -0.9991   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679    0.4535    1.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8879   -2.7508   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610   -0.3835    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    0.1522    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    0.8595    1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307   -0.0791    2.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229    2.1034    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255    0.9701    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    0.0329   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    0.1329    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -0.0993    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -1.1868    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -2.6910    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    2.3984   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    1.1789   -2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -2.4448   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587   -2.2676    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    0.5071   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870    1.5260   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    2.4983   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -1.8710   -2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.7783   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -1.1755   -3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -2.6752   -2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -0.5254    2.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4557    0.4623   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3069   -1.6550    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300   -1.3246    2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853   -1.8207   -1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258   -0.2537   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494    1.0963    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -2.4744    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879   -3.3763   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0776   -3.4008   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707    2.0114   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -1.1365    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966    0.4396    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0646   -0.0924    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670   -0.6743   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    0.8497   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170   -0.9715    2.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -0.3982    2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491    0.4103    3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.7798    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185    2.6727    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    1.8553    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050    0.5321    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 64  1  0  0  0  0
  2 24  1  0  0  0  0
  2 67  1  0  0  0  0
  3 28  1  0  0  0  0
  3 76  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
473142

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
15
5
13
12
14
6
8
7
11
2
9
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
14 0.42
17 -0.28
19 -0.29
2 -0.68
21 0.14
24 0.28
28 0.28
3 -0.68
50 0.15
64 0.4
67 0.4
76 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 3 donor
3 28 29 30 hydrophobe
4 15 23 26 27 hydrophobe
5 4 5 8 11 13 rings
6 10 17 18 21 22 24 rings
6 4 5 6 7 9 12 rings
6 6 7 10 14 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0007383600000001

> <PUBCHEM_MMFF94_ENERGY>
94.9705

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.07

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335420184272359280
10554248 39 14404347135751852140
10693767 8 11097846420078214512
12035758 1 18335707147499894801
12236239 1 16081380647867989295
12760667 363 12901540222459736742
12838862 33 18114178611100746625
13140716 1 17970364808599943983
13383665 225 13182200440133666099
13383668 254 18060416890539300281
13383668 362 18193564599934182369
13540713 4 18045217142273517030
13782708 43 13334740141265385154
14251757 52 16200153183919070242
15131766 46 16630232693458245384
15183329 4 10663826278176581308
15510800 12 13984665794203661888
15575132 122 15195290793853173536
15840311 113 17846508005969012477
16994733 274 16487256547403666451
17349148 13 16515985699985312335
17980427 23 18272086149131539949
1813 80 15792025432709094694
18393751 57 18343302582441178791
2026 5 13190328055239155704
20567600 247 13262391176978685408
21033648 29 18340208501054503003
21130935 74 18270973340908286395
21267235 1 17969526852322862319
21304303 64 17203324515931849232
21307412 95 9151169887519960552
21637258 2 14490190522805988302
21756936 100 16271920554184782734
21792934 111 18114742625261766343
22122407 14 16988571237783857786
22224240 67 18201441372149433407
23522609 53 15503812627215369647
23559900 14 18040727952609427893
23569914 152 10740046678428344627
23569943 247 12324504433722783889
23576562 1 13901606576732711593
24771293 8 18341610473360022948
2838139 119 16128654167995706290
3004659 81 17168727278962965270
3383291 50 17095528404439660410
34797466 226 17346323652471187702
350125 39 18114761372915547717
3882209 13 17616526697904722451
392239 28 18343580763399532464
397830 11 18131075982135641946
4058900 60 14189588419974544124
4093350 32 16558757789138311484
4258327 124 15410891877560987137
4340502 62 18409732846494228066
474113 269 16443056206132715091
50009960 94 17606408902428610971
5104073 3 18189897513580136850
5364581 5 18339640169449648304
58902169 19 14764343847862561656
59682541 35 18411143558414156219
6608658 132 14045474331590222922
9980921 221 9511192888123715346

> <PUBCHEM_SHAPE_MULTIPOLES>
599.78
19.4
2.28
2.13
16.71
0.25
-0.16
-9.58
-15.18
1.28
0.31
0.01
-0.54
2.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1247.813

> <PUBCHEM_SHAPE_VOLUME>
341.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
