146152614
  -OEChem-06142410153D

 53 56  0     0  0  0  0  0  0999 V2000
   -4.6046   -4.0420   -0.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -2.5069    0.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.4274   -2.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    0.2620   -1.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6096   -0.6322    1.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.3030    0.0737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    1.3323    0.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    5.0070    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913   -2.1513    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0419   -0.4489   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -2.7808   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -2.1689    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   -1.6708    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -0.7632    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    0.3365   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -4.1459   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -3.5697    0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348   -1.3402    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.4174    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5381   -0.2944   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.2561    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.9544    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    2.6432    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644    0.5089    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    2.9192   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    3.7128    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788    4.2380   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5875    1.1625    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    5.2363   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522   -2.7894    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -2.8779   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -2.1236   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -1.4879    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -1.8258    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -2.3242   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5127   -2.2543    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217    0.4352    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    1.3632   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228   -4.8641   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117   -4.5456   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160   -3.5525    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -4.2752    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -0.7082    2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886   -2.2653    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    0.3791    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6135   -0.3947   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078   -1.3076   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.6533    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097    2.1353   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    3.6074    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067    4.4774   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4061    1.7424    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    6.2811   -0.3792 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 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  3  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152614

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
80
49
69
46
73
81
67
23
34
65
62
29
42
93
50
94
72
48
76
26
43
44
96
15
78
41
59
92
68
83
82
37
36
58
91
11
32
71
40
47
66
90
17
28
55
5
77
18
79
25
85
12
87
86
35
61
8
19
75
31
20
21
27
70
10
38
14
95
52
60
88
6
30
64
53
24
22
9
84
16
3
33
45
4
39
7
56
51
74
2
13
89
54
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.56
10 0.23
13 0.09
14 0.11
15 0.09
16 0.28
17 0.28
18 0.3
19 -0.09
2 -0.57
20 0.2
21 0.72
22 -0.3
23 -0.02
24 -0.2
25 -0.15
26 0.16
27 -0.15
28 -0.18
29 0.16
3 -0.21
4 -0.21
45 0.37
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.18
53 0.15
6 -0.71
7 0.59
8 -0.62
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 28 hydrophobe
1 5 donor
1 6 acceptor
1 8 acceptor
5 6 7 14 19 22 rings
6 1 9 11 12 16 17 rings
6 8 23 25 26 27 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
08B61CA600000001

> <PUBCHEM_MMFF94_ENERGY>
50.9824

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18337671898313994362
10411042 1 18193839473462093915
10439779 11 18336540500959841136
11049842 53 17764291852341105387
11101153 10 18191871334916512276
11135609 201 18054799377699784433
11477941 20 18270111456819188116
12107183 9 17756699746680243914
12107698 1 18338236098049313238
12166972 35 17532087383751808854
12553582 1 18266732670567821667
12788726 201 18262818361553089991
12895837 130 18261404334351095180
13540713 5 18042106684019013810
13690498 29 18271240620685183250
14068700 675 18190460648227552108
14114211 80 17911241620211856969
14294032 229 18411986823391784505
14508225 48 18269264845961861311
14556957 393 18261682587431720116
14790565 3 17833832668879865153
15131766 46 14927088129264957766
15198563 99 18412538847438892101
15297060 5 17767124207158215073
15439362 3 17835240047968325278
15664445 248 17691404530935351769
15684970 41 17685773923131421954
15705408 1 17689143935408421207
15876981 60 18334297599537249748
16087824 20 18410292485829321209
16126227 98 18268154162544679465
1813 80 18127414677440690159
19304144 158 18272645754450097058
19427546 20 18409164407076392501
20101258 96 18338239383483082051
20511986 3 17750510681289188880
21033650 10 18191048771385598310
2132832 1 18115311214723818164
21796203 349 17830767552737297451
21927370 108 18192727841210048275
22907989 373 18336255774370523615
23929065 36 18338785802007303752
249057 25 17821733871130017686
255183 451 17910950572254209903
283562 15 18261109686134720651
340366 18 17831304900000269774
376196 1 17321548177043824665
394222 165 17538563202159335185
4280585 95 18198339765590392567
4353968 344 18412541025394142142
44249763 50 18272080592251181152
563151 97 18261115167240873330
5969126 39 18339921631483005838
6371009 1 18041279980545346620
6376802 90 18270972220026700630
6673363 416 18194133030772795108
6677587 24 15655159179024274053
6700243 42 17985298306745365166
6898599 12 18337670811053733036
7808743 9 18336545993705671344
9555976 147 18193816194992324474

> <PUBCHEM_SHAPE_MULTIPOLES>
555.18
15.68
6.84
1.14
41.91
6.31
-0.23
1.1
-1.24
-17.43
-1.16
0.47
-0.71
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1174.158

> <PUBCHEM_SHAPE_VOLUME>
307.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
