51836303
  -OEChem-04182421573D

 58 60  0     1  0  0  0  0  0999 V2000
   -1.1180   -2.4873    0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055    0.2393    0.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349   -3.1216   -1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -1.0421   -0.2783 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -1.7345   -0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -1.4042    0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9613   -0.5673    1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -1.2814   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    0.8861    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136    0.1731   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5226    0.9826    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -1.0144   -0.8026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3020   -1.6186    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    0.4681   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.6637    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    1.3175   -1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    0.9845    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    2.6832   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -2.4720   -1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116   -1.0312    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2708    2.3502    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    3.1996   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    0.7876   -2.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -1.4723    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665    4.6595    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    0.6134    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -0.4042    1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.9702    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -2.4558    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.5943    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7736   -1.0102    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576   -1.8121   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -1.7673   -0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    1.3914    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361    1.4171    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236    0.6360   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271    0.2039   -1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    2.0320    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4168    0.6177    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645   -0.3016   -0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -1.1955   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -1.1517    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -2.6986    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    0.3641    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    3.3496   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -2.4289   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629    2.7396    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    1.5883   -3.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    0.3260   -3.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.0673   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518   -2.4419    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579    4.9929    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    5.2472   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    4.8809    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956   -0.3819    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040    2.1876    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    2.7151    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    2.0829   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 40  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  2  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51836303

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
12 0.5
13 0.57
14 -0.14
15 0.48
16 -0.14
17 -0.15
18 -0.15
19 0.57
2 -0.28
20 -0.04
21 -0.15
22 -0.14
23 0.14
24 -0.15
25 0.14
26 -0.04
27 -0.15
28 0.18
3 -0.57
4 -0.73
40 0.37
44 0.15
45 0.15
46 0.06
47 0.15
5 -0.66
51 0.15
55 0.15
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
5 2 20 24 26 27 rings
6 14 16 17 18 21 22 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0316F58F00000002

> <PUBCHEM_MMFF94_ENERGY>
52.0546

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18192976150126915218
10906281 52 18337403706889648274
1100329 8 17977101585463711488
11488393 25 10087098399902915181
11513181 2 17417256412081060831
11578080 2 14762976016225568273
11582403 64 16263764608579340216
12166972 35 18270672190854275769
12403260 363 18197775708157173311
12422481 6 18187358818214154060
12788726 201 18261966145715793516
13004483 165 18189321403614708168
13132413 78 18413107290223259793
13134695 92 18334568079560997861
13140716 1 17977111480693431931
13544653 18 18114178618524785795
14466204 15 18340488979615203221
14787075 74 18341607114283874401
14790565 3 17830458637135481932
14955137 171 18267880547489397610
15081414 286 18341059544719083705
15238133 3 17096093459654724711
15463212 79 16891469212792040341
15664445 248 18340783623462608972
1601671 61 18341893017187198698
17349148 13 18131071588721097777
17980427 23 18202282524520006065
1813 80 18041569048159320079
18365409 1 17344891139672131111
20600515 1 18041005033085852466
20642791 178 17462007875509513876
20739085 24 18411416245803447768
21304253 335 18408325505505897333
21521721 280 8646481977064454175
229495 10 17344329074059601870
23419403 2 17898259883758579692
23559900 14 18338254677646092478
350125 39 18200033920315255678
392239 28 18337387119662855880
394222 165 17171554226479039694
445580 13 18410855498915106648
56638632 10 18054772138473749961
5895379 119 17774463619557270257
67856867 119 18268143348623207287
81228 2 17899711058697453007
8509985 295 18335140916687448433
9777508 108 17691971457791573817
9971528 1 18340774736974800295
9981440 41 17472972287060709465

> <PUBCHEM_SHAPE_MULTIPOLES>
548.66
9.98
3.92
1.73
6.67
3.27
0.82
-1.99
-3.54
-1.91
0.37
-0.37
-0.07
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.231

> <PUBCHEM_SHAPE_VOLUME>
308.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$