146152900
  -OEChem-06142410163D

 49 52  0     0  0  0  0  0  0999 V2000
    2.3414    1.6472   -1.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143    1.2846    0.5648 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691    1.3035    1.5602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9778    1.2648    0.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    1.9012   -0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731    1.5052    0.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    0.4365    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    0.9026   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150   -1.0355    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    0.8666    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270   -1.6626   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    1.3068   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    1.9488    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    0.6430    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    1.5871   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -3.1046   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -0.4077   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1360   -1.6177    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    2.0318   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    2.2278   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011    0.5028    2.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660   -0.2845   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1574   -1.7412    1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421   -0.6869    2.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499   -2.6686   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -1.3389   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219   -2.5287   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1009   -4.2833   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864    1.9260   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341    0.2866   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0441   -1.5227    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934   -1.2432    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    1.5235    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -0.1472    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969   -1.1754   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456   -1.4974   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    0.9601    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140    2.3295   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    2.7341    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    2.5660   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573    2.1982   -2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9797    1.3115    2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419    0.6204   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982   -2.6621    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629   -0.7956    3.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985   -3.6076    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615   -1.2305   -3.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8451   -3.3490   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -5.3289   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  2  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 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 19  1  0  0  0  0
 16 28  3  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152900

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
17
66
77
47
76
30
61
9
99
19
31
80
87
96
34
7
81
97
5
74
35
25
102
85
52
91
41
53
67
21
103
84
93
36
40
10
64
65
63
46
71
86
48
18
44
11
51
57
68
105
15
95
60
38
75
12
92
94
83
58
45
16
54
70
4
39
106
55
32
43
20
82
90
42
24
98
73
89
13
33
59
100
3
27
69
2
72
22
23
79
101
8
29
104
78
88
62
56
26
50
14
37
28
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.57
10 0.06
11 0.2
12 0.57
13 0.4
14 -0.14
15 0.35
16 -0.2
19 -0.15
2 -0.21
20 -0.3
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.18
3 -0.21
37 0.37
4 -0.49
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.18
5 0.31
6 -0.71
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 28 hydrophobe
1 4 donor
5 5 6 15 19 20 rings
6 14 17 18 21 23 24 rings
6 17 18 22 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
08B61DC400000001

> <PUBCHEM_MMFF94_ENERGY>
58.5676

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15769779095242595856
10369192 42 8502381070398610713
10674148 151 17749654282712760309
10930396 42 16200163110348673051
11135926 11 17022891346858005865
11393246 34 18408321055872305967
12422481 6 18342741797494049334
12895837 130 12035445030752304119
1361 4 18412823612440217718
13627167 48 8574439694479805159
13782708 43 18410009906381214890
14211702 104 18335141990423945798
14664723 55 12108325025012318647
14950920 106 17131549543932595161
15352257 5 18413392012691046878
15510800 12 18041005072146779403
16989378 47 17531828895529809030
17780758 139 17274827999834101329
17913733 40 13758086202619568869
18927931 339 17749113275087857841
19377110 9 17703231831392004788
19958102 18 17385719193049839810
20281389 69 11455894654589723436
20398071 356 18336271163043250322
21033648 29 13973149599830343793
21130935 74 18272368664165601338
21599406 157 15430044223271231666
21756936 100 7925645418781738413
22393880 68 15647605796092719553
2303208 19 18337676317824285456
23559900 14 16733260274102032901
25122255 55 17967253117399013824
328310 630 8142079879682176130
3504750 166 18271527490119855125
3663271 9 17704354385877390344
3862424 121 17750826318657473954
392239 28 17560807666513858321
4760202 70 17699560660835330276
484985 159 18201996656208249791
4938544 92 17417823833481098377
504579 68 14707212068384045104
5104073 3 16988832887782444344
5719381 36 18189607255897277922
5937810 71 10951476176919662906
6431902 208 18259984898666033851
6712543 237 18131352981650714442

> <PUBCHEM_SHAPE_MULTIPOLES>
545.45
22.89
3.73
2.03
36.24
3.38
-0.48
19.76
-2.93
3.81
1.1
-4.05
0.26
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1168.711

> <PUBCHEM_SHAPE_VOLUME>
301.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
