146149811
  -OEChem-06142410143D

 43 45  0     0  0  0  0  0  0999 V2000
   -3.0460   -2.6176   -0.3638 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.4557   -1.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -3.8850   -0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823    2.6705   -1.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    2.1042    0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    1.1956    1.7708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    0.4990    1.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    1.5427    0.9205 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.6024   -1.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    0.5643    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2787   -0.0268   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.3514   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -2.1763    1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    1.4231   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418   -0.7695    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    0.2397    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   -0.6225    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.2127   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    0.8063   -1.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    1.5539   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4820   -0.2396    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    3.5368    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393   -1.4216    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -2.3851   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -1.3502   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -1.6774    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952   -2.2625    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -2.9198    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    2.4083   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    1.6066   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245   -0.5044    2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940   -0.7539    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364   -1.1403   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -1.3549    1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -0.1696   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    1.4594   -2.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -0.2571   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.4638   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    0.2791    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    3.9583   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    3.7557    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    3.9500    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676   -3.2400   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  3  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149811

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.09
10 0.23
11 -0.18
12 0.29
13 0.11
14 0.09
15 0.18
16 0.11
17 0.09
18 -0.24
19 0.3
2 -0.65
20 0.71
21 0.2
22 0.26
23 -0.2
24 -0.18
3 -0.65
37 0.37
4 -0.57
43 0.18
5 0.31
6 -0.21
7 -0.21
8 -0.71
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 8 acceptor
1 9 donor
5 5 8 11 16 18 rings
6 1 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
08B611B300000001

> <PUBCHEM_MMFF94_ENERGY>
27.4581

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.704

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18334575789238550566
10319926 262 18201433658503948256
10369192 42 17626085801459027488
11524674 6 17774996830903985414
11552529 35 18413101766842530760
117089 54 17970647387215270610
12553582 1 17458054976224612152
12633257 1 17489318519823687547
13009979 54 18334586766768744748
13103583 49 18060146409939388848
13583140 156 17775558732858732640
13782708 43 17775287204979054094
14114206 34 16660358156470453196
14117953 113 18335137545275044525
14178342 30 18341060661394802045
14251751 18 18413111662969426594
14341114 176 18342177773983504680
14420673 8 18268714901222581934
14844126 61 18410577284076770523
14950920 106 17417811794070244826
15042514 8 18410296938987616745
15230672 131 17976260128583347462
15295992 7 17203599398318285712
15348495 7 18130496471505161456
17492 89 18118409672623898859
17780758 139 18412543180850058792
17980427 26 17045130902176277725
18393751 57 16691573566571776008
21650355 55 18341897433004890401
22950370 63 18187650151047871284
23419403 2 17620434302727361653
23503958 8 18411979182940259522
235170 7 12685092549527746648
23559900 14 18341602763271604440
397830 11 18129928062843518402
4017518 198 18196368126551272799
484985 159 18335126571254334119
563151 74 15338574751249616135
56633871 153 18339368590441798747
57527293 21 17702951477527800285
5924683 9 18272083924517899535
602551 16 18413112770801599870
7970288 3 18188777291362369714
8863177 126 18343298168174751450

> <PUBCHEM_SHAPE_MULTIPOLES>
455.25
12.92
3.74
1.37
23.31
0.92
0.04
9.83
-2.74
-3.81
0.49
-0.19
-0.3
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
937.368

> <PUBCHEM_SHAPE_VOLUME>
262.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
