15051720
  -OEChem-05092408033D

 63 66  0     1  0  0  0  0  0999 V2000
   -1.1793    1.0158   -2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    0.0814   -1.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -1.7155    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    3.5270    1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -2.8421    0.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    1.2642    1.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    0.1768   -0.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -2.7556    2.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -3.6894   -1.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016    2.7562   -0.3655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087    1.4636   -1.4998 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5769   -2.3897    0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.4377    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3623    2.6150    0.1309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0192    0.4362   -1.1158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2279    2.7552   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292   -0.8880   -0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1494   -0.6721   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    0.5247   -0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    3.4304    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -1.5891    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -1.6309    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137    0.7596   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    4.0707   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -0.1939    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -1.3894    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    0.0607    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -2.3248    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -3.8359   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -5.1259    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    1.2071    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    0.4225   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    2.5100    3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229    0.5277   -1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641    1.0393    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730    3.0509    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    3.1146   -0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757    3.5071   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -1.5590   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.6022    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -1.0290    1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    0.8782   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.6841   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    3.8584   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6869    3.6837   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738    5.1534   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -2.1439    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466   -0.7725    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3335   -2.8107    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019   -2.0180   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -5.0191    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   -5.9149   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -5.4086    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    0.3750    3.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    1.0714    2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -0.3990   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485    1.3590   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    2.4976    4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    2.6902    3.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    3.3533    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0972    0.7153   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3948   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649    1.3383   -2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 27  1  0  0  0  0
  6 31  1  0  0  0  0
  7 27  1  0  0  0  0
  7 32  1  0  0  0  0
  8 28  2  0  0  0  0
  9 29  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 28  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  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
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 30  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051720

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.26
10 -0.36
11 -0.49
12 -0.8
13 -0.05
14 -0.05
15 0.65
16 0.46
17 0.14
18 -0.14
19 0.1
2 -0.68
20 0.57
21 0.28
22 0.08
23 -0.15
24 0.06
25 -0.14
26 -0.15
27 0.7
28 0.78
29 0.66
3 -0.43
30 0.06
31 0.28
32 0.28
35 0.1
36 0.1
4 -0.57
42 0.4
43 0.15
47 0.15
49 0.37
5 -0.23
50 0.37
6 -0.56
7 -0.56
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 12 donor
1 2 acceptor
1 2 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 1 11 15 17 18 19 rings
6 18 19 22 23 25 26 rings
7 1 10 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00E5ABC800000002

> <PUBCHEM_MMFF94_ENERGY>
114.7083

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18266744572032617700
10906281 52 18188202109826645743
1100329 8 17974854178805678847
11578080 2 18126586534514793235
12160290 23 18044071648910544102
12390115 104 18339653260873514956
12633257 1 17900526883503794754
12788726 201 18119553138799088005
12930653 34 18411420579409592655
13140716 1 18264478486840987106
140371 6 18260556645182254759
14114211 68 18196104239739860740
14117953 113 18338241591302929399
14178342 30 18334857182330904933
14790565 3 18335710416614228964
14955137 171 17975707391291743635
15297060 5 18339655438638491260
15775530 1 18124325904143540719
15927050 60 18194406589517760407
21033648 29 18200581588574513424
21796203 349 17538885707017244115
283562 15 18409167731708516971
392239 28 18125702720196931721
469060 322 17822013128933373801
5081480 168 17059787723377363992
5104073 3 18334845092572908888
5252454 2 18196083353192762812
5265222 85 18268723856672012718
57527293 21 17386003906500339460
6004065 56 18051681442217752743
653340 110 18410849984430040241
9896288 288 18341343210092263399
9981440 41 18053911087930054267

> <PUBCHEM_SHAPE_MULTIPOLES>
631.94
11.32
5.61
1.96
11.01
3.25
-1.08
-5.33
-0.33
-6.91
-1.14
2.07
-1.15
2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1341.647

> <PUBCHEM_SHAPE_VOLUME>
348.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$