45073394
  -OEChem-04242403373D

 73 75  0     1  0  0  0  0  0999 V2000
   -6.5185    0.4660    2.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    3.3076   -0.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.5273   -0.2631 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6745   -0.7626   -0.2104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4331   -0.5212    0.5005 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2784    0.7083   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    0.8198   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -2.8638    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -1.2573   -1.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9807   -1.0235    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -1.7681   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -3.4067    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.3726    1.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696   -0.1995   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4089   -2.5290   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -0.3722    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    0.2914   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5866    1.3895   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067   -0.8880    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485    1.8796    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.2359   -0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8904   -0.7872    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.0669   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    2.4539    1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4083    2.9285    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8485    0.2440    0.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3550    2.1071   -0.1838 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7896    1.5750   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322    1.2773   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425   -0.8015    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -0.4460    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    1.0046   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    1.4055    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    1.6613    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    0.9882   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -3.6320   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -2.7337    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -1.4972   -2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -2.5851   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1847   -2.0474   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -0.8827   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619   -4.2856    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -3.7583   -0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -2.2230    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -2.8412    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    0.6542   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387   -0.6310   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5807   -2.4645    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898   -3.4051   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738   -2.7341   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    0.6134   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7971    0.6635    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   -0.5501    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    2.2452   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    1.0144   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.8369    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563    1.0225    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8663   -1.6790    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755   -1.1033   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353    3.2376    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    2.8922    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    1.6786    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554    3.8203    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9541    3.2367    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1357    2.5259   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8736   -0.1421    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746    2.3775    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215    1.4580   -1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4060    2.3231    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897    2.2436   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264    0.4927   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5780   -0.3896    2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723    3.9380   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 72  1  0  0  0  0
  2 27  1  0  0  0  0
  2 73  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 19  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  2  0  0  0  0
 19 56  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  2  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45073394

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.28
13 0.14
16 -0.15
19 -0.15
2 -0.68
21 -0.14
22 0.14
23 -0.14
26 0.28
27 0.42
29 -0.3
5 0.14
51 0.15
56 0.15
70 0.15
71 0.15
72 0.4
73 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 2 donor
3 20 24 25 hydrophobe
5 3 4 5 6 7 rings
5 9 14 17 18 20 hydrophobe
6 21 22 23 26 27 28 rings
6 3 5 8 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02AFC3F200000004

> <PUBCHEM_MMFF94_ENERGY>
83.2898

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749392602591339948
10006869 2 18342451522825291296
10369192 42 18410291423811882805
10835480 77 18343020004026845696
11135609 201 18335696148505361803
12035758 1 18040435520706979924
12788726 201 17628915630560007825
12838862 33 17822001009532541093
13782708 43 8142085355733570264
14556957 393 15769509706593871072
15183329 4 16988561265181064349
15510800 12 8862942801086318193
18608769 82 18334304197398319787
20554085 129 18272359898269472946
21033648 144 18272654570989489551
21033648 29 18260553333387767306
21315759 40 14345798266152581625
21424621 283 18408321081826641610
21521721 280 18343588425468103850
21585481 104 15912788093306700496
24771293 8 18337388344261538468
2838139 119 18411694422181854828
2916195 48 18408042896747458791
34797466 226 17561091280394546158
4093350 32 17632866313135135668
4169191 19 18273216408493965328
4340502 62 18260547818977027846
504579 68 14548743919595882352
5104073 3 17532658932392968851
5758199 1 18411703200809976241

> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
21.44
3.47
1.43
8.15
0.28
-0.03
-22.31
-4.14
2.54
-0.5
0.14
-0.17
3.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1199.202

> <PUBCHEM_SHAPE_VOLUME>
338.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$