154884282
  -OEChem-06142410183D

 52 54  0     1  0  0  0  0  0999 V2000
    2.3571   -0.8567   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -2.2690    1.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    0.0698   -2.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3417   -0.8102   -2.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2863   -1.0659   -1.4633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -1.3399    0.1990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1908   -0.3109   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2507   -1.0372    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    1.1482   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851   -0.8292   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -1.9381    0.8823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3759    1.4135    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -1.5595    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.0549    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -0.3821    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.2787    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.0449   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -3.3471    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    1.1133    1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -0.3547    3.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    0.4072   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    1.5836    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373    2.8528    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    1.2354   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    2.4707    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6722    4.0282    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380    0.5989   -3.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722   -2.1128    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -0.7184    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658    1.6314   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    1.6302   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -1.1739   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    0.2383   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -2.0311    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0293    0.9285    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3509    0.9710    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089   -0.7664   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -3.3365   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -3.8076    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -3.9907    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    1.3850    2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545   -0.0013    3.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    0.3077    3.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -1.3576    3.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146    1.6393   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377    1.9047    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    2.8936    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7629    3.3123   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7917    5.0709    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    0.2331   -3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.6926   -3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163    0.2320   -4.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  0  0  0  0
 12 23  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  3  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154884282

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.28
10 0.06
11 0.48
12 0.2
13 0.57
14 -0.04
15 -0.18
17 0.14
19 -0.15
2 -0.57
20 0.18
21 0.08
22 -0.14
23 -0.2
24 -0.15
25 0.14
26 -0.18
27 0.28
3 -0.36
37 0.37
4 -0.21
41 0.15
45 0.15
49 0.18
5 -0.21
6 -0.73
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 6 donor
5 1 14 15 16 17 rings
6 16 17 19 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
093B58BA00000001

> <PUBCHEM_MMFF94_ENERGY>
46.2539

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 13045940154251785015
10674148 151 16805616915093300998
10693767 8 14475868293782502116
10721379 63 18198630925945377790
10906281 52 18186811270334910407
11062273 29 17911797973333012391
11796584 16 12030972217144582514
12403259 118 17096928173379379362
12596602 18 12396299257666320557
12616971 3 15792004636577381294
12633257 1 15213569161369438170
13627167 48 17631180680411579305
13627175 4 11743840270442142349
13782708 43 7853572405172888229
14347332 77 14548750499095649723
14576447 43 14620526657344101498
15188451 53 11386376954609104353
15238133 3 17386285532222781940
15348495 7 13406792220876502567
15513586 35 16808724224350915709
17134984 74 15410612648867912846
1768 23 17895772724485701949
20691028 202 18261116206538445917
21774942 28 18343580737962161576
21792965 68 18339927121321993000
22061861 79 15482666884351931101
22393880 68 17346589777810002831
23569914 152 16052955884494320293
249057 25 16806723091518886686
2748736 6 18187362155588352925
2767999 5 18041270049921659639
2838139 119 18413384350041915363
3178227 256 14201663283564436752
34797466 226 17631729491063161879
3680242 22 17240478109256489820
393628 194 18335985379988209949
439807 62 14979966895310142751
44249763 50 17488437768746117561
46194498 28 17059769052204312817
4756326 101 17203028782697392400
5104073 3 14996845562658411416
57724786 102 17822578196685571187
6608658 132 18339066164956704541

> <PUBCHEM_SHAPE_MULTIPOLES>
523.1
20.05
3.24
2.56
21.68
1.49
1.38
19.37
4.73
4.6
-1.35
-3.7
0.02
-2.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1095.433

> <PUBCHEM_SHAPE_VOLUME>
294.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
