146152644
  -OEChem-06142410153D

 50 52  0     1  0  0  0  0  0999 V2000
   -4.2527    2.3877   -0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176   -2.7615   -0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    1.1050    1.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -0.4636   -0.9509 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.7503    0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    2.0477    0.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -0.9830    0.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1720   -0.2908    1.5482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3392   -0.0654   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -1.0996   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -1.6271    0.3303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9281   -0.6402    2.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523   -0.7085    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    1.3104    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -0.3893   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628   -0.0920   -2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -1.7002   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -0.2700   -1.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343    1.3725   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    1.1145   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    0.4237    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.3804   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -0.5291    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904   -1.2719    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082   -1.9965    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472   -0.5073    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -0.1170   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -1.7624   -1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -2.6400    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -1.6226    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947    0.0751    3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.3101    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -1.0740    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    1.8646    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9279   -0.2948    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4935    0.2973   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0537   -1.4099   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224    0.3231   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611    0.5143   -2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3684   -1.1133   -2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    0.3544   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -0.3907   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148   -1.0638   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    1.8686   -1.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.2384   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -0.5806    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    0.7180    1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    1.3878   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532    0.0452   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944   -1.9308    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  3  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152644

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
39
67
40
1
100
42
25
76
3
77
95
15
101
43
82
48
12
72
4
34
98
64
80
33
10
27
14
62
22
52
86
87
17
93
53
88
56
46
11
29
28
79
9
8
99
103
44
74
61
37
68
7
24
84
89
91
38
18
85
20
60
21
63
57
78
81
19
66
30
6
47
5
75
73
92
36
58
59
26
35
13
41
55
97
16
51
71
94
83
69
32
45
96
54
65
70
31
90
23
50
102
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
11 0.06
14 0.57
17 0.57
18 0.3
19 0.23
2 -0.57
20 0.09
21 0.09
22 0.2
23 -0.2
24 -0.18
3 -0.73
34 0.37
4 -0.73
41 0.37
5 -0.21
50 0.18
6 -0.21
8 0.3
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
1 3 donor
1 4 donor
3 9 15 16 hydrophobe
5 3 7 8 9 14 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
08B61CC400000002

> <PUBCHEM_MMFF94_ENERGY>
48.7722

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 15285352896040355448
11545043 162 17531536472153582584
11552529 35 16879646005101500090
11725454 13 17968363628923299071
121448 382 16415204498358668175
12166972 35 18261674882355777645
12403260 363 18271245027084076804
12507557 5 18201442484218480082
12596602 18 14924239264709774469
12633257 1 18342178903855023134
12838863 1 18272641350979912799
128620 24 11599733865389133432
13402501 40 18410292506065175725
13583140 156 18187089498052998099
13726171 33 10375604693396364582
13914758 101 18411417267773256753
14251732 17 18334859390028523528
14466204 15 18340487777424910272
14617045 38 10953453029368331337
14787075 74 10592041362959012364
14856354 85 14273743940690482154
14951699 99 18058157522866451000
15183329 4 17458623385550822400
15238133 3 18335430036837919140
15527383 91 12107784129240616927
15537594 2 12468351379984647208
17349148 13 17418099831941320280
18186145 218 17916608512280336087
192875 21 17489314130567791928
19489759 90 17203610389202814818
20429585 67 9439403540973987466
20567600 75 17458341914668910822
21033648 29 17313369154382875965
21279426 13 18265615369142424470
21315764 268 18337666528787248749
21521721 280 11025810790803348614
22950370 63 10953732309700844468
235170 7 12535084004712588432
23559900 14 17240482511455738354
23622692 88 14345791665051877447
2838139 119 18410288104034660973
351380 180 18342458166111368372
437815 12 18334013853303248690
474 4 18272939344416674470
5171179 24 17340703907583527702
5207 217 10159690310137923066
57724786 102 18115036310868033932
6328613 192 18114470045806320260
7097593 13 13985234387459227575
7226269 152 18060422409059845216
77296 10 16415479342385766286
8509985 295 18412547626526169596
9981440 41 18334864896366904459

> <PUBCHEM_SHAPE_MULTIPOLES>
462.25
14.09
2.18
1.7
13.99
0.62
0.08
0.5
0.45
0.77
0.07
-1.07
-0.16
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.797

> <PUBCHEM_SHAPE_VOLUME>
264.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
