146153077
  -OEChem-06142410183D

 53 56  0     0  0  0  0  0  0999 V2000
    4.4760    1.3435    0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.3877   -1.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892   -3.3580    0.8816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473   -2.4809    1.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -2.2106   -0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9819    2.7156   -0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694    2.2064    1.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358    2.1190    0.9287 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -0.8306   -0.0715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -2.0194    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -1.7307    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -1.2496   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -2.4826   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477    0.1512    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -1.0390   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    0.1148    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804   -1.1673   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.8324    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281    1.3683    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    2.5183   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    0.1439    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    1.6682    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564    0.9102   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -2.0823   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -1.9251   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    2.9968   -1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.9991    2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745    3.3952   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513   -3.0529   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    1.5335   -1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.6544    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -1.9915    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -1.7890   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -1.1771   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -2.2214   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323   -3.5640   -0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488    0.7020    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3782    0.0782    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -2.8104    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -3.0019   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    2.5930   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    2.6893   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    4.0899   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205    1.4663    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -0.0586    2.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.0510    3.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    4.4004   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270    3.4603    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    2.8209   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3036   -3.2710   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770   -3.9516   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886   -2.8042   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5504    2.0865   -2.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  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 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 22  2  0  0  0  0
  8 19  2  0  0  0  0
  9 21  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 23  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 30  3  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153077

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.02
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.09
17 0.54
19 0.29
2 -0.57
20 -0.33
21 0.4
22 0.11
23 -0.2
24 -0.15
25 0.17
26 0.18
27 0.18
28 0.26
29 0.14
3 -0.21
30 -0.18
39 0.37
4 -0.21
40 0.15
5 -0.73
53 0.18
6 0.31
7 -0.71
8 -0.41
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 30 hydrophobe
1 5 donor
1 7 acceptor
1 8 acceptor
5 1 8 16 19 21 rings
5 6 7 18 20 22 rings
6 9 15 16 21 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
08B61E7500000001

> <PUBCHEM_MMFF94_ENERGY>
48.5562

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.711

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 18335707186149351770
108634 29 18340771416574521679
11135609 12 18262529199170391193
11513181 2 17058948653621993359
11828532 37 17389668802743630035
12156800 1 18119788249756884642
12422481 6 18200054879407111739
12645989 146 18344145895392078287
13134695 92 17917712456583244099
13140716 1 18271259221977318674
13165053 103 16768455358482880334
13402501 40 18411412909009283469
144659 178 18411706461065849981
14790565 3 17475231779076970648
14931854 50 18193545667961026061
150020 26 18052827128526829307
15081414 286 18270127949303700480
17093844 170 18337380574581349053
17357779 13 18343863303427509415
20028762 73 17702656640697186902
20739085 24 17977946018857054064
20764821 26 18336833086921130485
21033648 29 18270387412689336771
21279426 13 18410291385131062791
23419403 2 17631715107085611472
23559900 14 18410291402257878950
24893992 56 18261387816502226789
3052486 1 18187081780138892801
350125 39 18343303704466697672
46194498 28 17898011484852152451
6009941 240 18040427806719005747
6376802 137 17129849522704243074

> <PUBCHEM_SHAPE_MULTIPOLES>
570.78
11.31
4.37
1.68
5.14
0.05
-0.57
-5.61
3.17
1.19
0.18
0.89
0.62
3.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1224.475

> <PUBCHEM_SHAPE_VOLUME>
318.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
