59304031
  -OEChem-05092416243D

 38 38  0     1  0  0  0  0  0999 V2000
   -0.7365   -1.3413    1.9253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576    2.3251   -0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823    0.0087   -0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -0.0752    0.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -0.5441   -0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6498   -0.2827    0.9673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7032   -2.0369   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    1.3710    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -0.2016    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -2.3295   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    1.8977    0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    1.7677   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    1.0356    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -1.3640    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    1.1105   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -1.2891    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -0.0519   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.0151   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8773    0.6357    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -2.3817   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -2.6522    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -0.3797    1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603    1.8684    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -2.1288   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -3.3846   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -1.7261   -2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887    2.9886    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    1.6445    1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755    1.4796    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    2.8471   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    1.5437   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0584    1.2657   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    1.9404    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -2.3422    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390   -1.3338    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4883   -2.2025   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    3.0137   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -0.8910   -0.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59304031

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.08
2 -0.53
22 0.36
3 -0.53
33 0.15
34 0.15
35 0.4
36 0.15
37 0.45
38 0.45
4 -0.9
5 0.27
6 0.42
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 donor
1 3 donor
1 4 cation
1 4 donor
3 8 11 12 hydrophobe
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0388E85F00000001

> <PUBCHEM_MMFF94_ENERGY>
29.6945

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337379487859645426
10608611 8 18260270788827088960
10922523 26 18408606937416747556
11578080 2 17489012885503106008
11715629 250 18335695078668335724
12173636 292 18130499786829711789
12403260 363 18051116292919082256
12491281 212 18408322198307180811
12500047 106 18060414698971082206
13296908 3 16343417427004147834
14115302 16 17846495898530200954
14251751 93 18413387635792435223
15775835 57 18334860468070726025
16752209 62 17774142600684991655
18186145 218 18335702689318618921
18785283 64 17839479799555229219
200 152 9006765459065802521
20361792 2 14548740663488335291
20645476 183 18272650113109004423
20645477 56 18342174487900798633
20653085 51 18409171004241059563
20871999 31 18130499808104244223
21501502 16 18410567422562911078
21524375 3 18337391535511546129
22094290 62 18335979757722083449
22907989 373 17987502875151667189
231179 274 17896316922289966741
23402539 116 17967525766819129500
23402655 69 18411985754314231444
23557571 272 17772444993132632043
23559900 14 17775562019125938410
23598291 2 18337093580202625206
25 1 18187649055082131234
298252 57 18270399382821161027
3082319 5 18340479066650926959
4028521 119 18186792565784284085
474 4 17895758516317142116
53777708 50 18411412951294603702
58051976 100 18413390959944050711
59027123 10 18341053012126528732
633830 44 18041003977156491190
69090 78 18411979135700887541
74978 22 18131062744924661865
7615 1 18190436381335626058
7832392 63 18411697690441041668
81228 2 16010738249580380235
93112 12 18342454859102387180
9939556 21 18413384336914523950

> <PUBCHEM_SHAPE_MULTIPOLES>
327.26
7.79
2.45
1.26
2.04
0.26
-0.06
-3.41
1.64
-1.61
0.71
-0.94
0.3
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.591

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$