5318645
  -OEChem-06042102453D

 56 59  0     1  0  0  0  0  0999 V2000
    0.5190   -2.2354    0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259   -0.4282    1.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3382   -3.2952    1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -4.3344   -1.3349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -0.5701    1.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -3.3477   -2.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    1.8466   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -1.8652    1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -2.1185    0.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.8994   -2.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4579    1.5507   -1.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    4.7182    0.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -2.6067    0.3381 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4533   -3.6523   -0.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5437   -1.6859    1.2539 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2241   -2.9927   -0.9542 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2941   -1.1572    0.5498 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2556   -4.0269   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    0.0792    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    1.2937    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -0.7524    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -0.1656    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.1092   -0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    2.1892    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755   -0.8705    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    1.6885   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    2.1245   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    3.1024    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130   -0.2892   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    0.9878   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    2.9726   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    3.9504    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    3.8855    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.9960   -1.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -2.0271   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -4.3938    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722   -2.2129    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.3189   -1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5913   -0.4931   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -4.6969   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115   -4.6267   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -3.8052    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -5.1390   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.0119    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -2.8137   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    2.6837   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    1.4236   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    3.1647    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558   -0.8311   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336    4.6568    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453   -2.4236    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2307    2.4337   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    5.2782    0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    0.9701   -1.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0083    2.2772   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    2.0478   -2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 42  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 15  1  0  0  0  0
  5 44  1  0  0  0  0
  6 18  1  0  0  0  0
  6 45  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
  9 51  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  1  0  0  0  0
 11 30  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 46  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  2  0  0  0  0
 29 49  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 50  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318645

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.36
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
18 0.28
19 0.09
2 -0.36
20 0.05
21 0.47
22 0.09
23 0.08
24 0.03
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 0.08
32 -0.15
33 0.08
34 0.28
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.15
51 0.45
52 0.45
53 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 acceptor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 13 14 15 16 17 rings
6 22 23 25 26 29 30 rings
6 24 27 28 31 32 33 rings
6 7 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
69

> <PUBCHEM_CONFORMER_ID>
005127F500000001

> <PUBCHEM_MMFF94_ENERGY>
118.6304

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.606

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17472435708323225011
10190206 1 17692241259368382165
10675989 125 16170578194023201109
10930396 42 17975660971960533770
11297010 23 18336529604153142661
11488393 25 18335995232626382035
11578080 2 16010125709887144318
12156800 1 16127228186928757246
12160290 23 17113287956959479112
12422481 6 17970324092241621160
12788726 201 17470171353686260171
131258 43 18057620772002044854
13149001 5 18041567936237362379
133893 2 18116456806586441673
13540713 4 18040998467119580729
140371 6 18268431222573675129
15082195 135 18341035390255872311
15324884 4 18053919802339764746
15420108 30 17979326958206585472
15439362 3 18334287682553032881
15664445 248 18193835942534577747
15927050 60 18125436668964615340
20600515 1 17826498973382045232
20642791 13 17909823237152284105
21033648 29 17982449605426268305
21133410 230 16811844625571540234
21304303 282 17479427472176429676
21857420 4 17906160763894198021
22393880 68 18268717293091786229
23559900 14 18336818715485850089
25019877 29 17488726906050401966
255183 313 17331697145818852051
3298306 158 18265058101035200236
3380486 77 17679013799283589706
38695281 34 18268428104074139520
4017518 198 18269839882422985932
4066623 53 17183882694153319399
4280585 95 18045775693879798338
44802255 64 17174371231589858404
46194498 28 18261947454440017669
5265222 85 17756724275164930084
6669772 16 18056203707424565932
6700243 42 16980152037070152902
7399639 24 17624108539779890146
81228 2 17689165504101041856

> <PUBCHEM_SHAPE_MULTIPOLES>
629.27
9.62
6.63
1.64
12.77
0.84
-0.34
-2.11
-2.3
-9.74
-1.61
-0.99
0.26
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1378.749

> <PUBCHEM_SHAPE_VOLUME>
336.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
