66584733
  -OEChem-04192417593D

 35 37  0     0  0  0  0  0  0999 V2000
    1.5202    1.7506    1.0080 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485   -0.6584   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361   -2.5742    0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    2.6025   -1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    2.4266    1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -0.1937   -0.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    0.5686    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885   -0.3973   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658    0.8995    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950    0.6773    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    1.3766    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.5008    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -1.4682   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -0.5692   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    1.3235   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.6323    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -1.5420   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7884   -1.2958    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4199    0.6601   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739   -0.6495   -0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594    0.3700    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -3.1754    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    1.2856    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675   -2.2335   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.0858    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351   -2.3698   -1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182    1.1511   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628   -1.1615   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    2.8809   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7263    0.1416    0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280    0.3758    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024    1.3489   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -3.2705    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -2.6496    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -4.1906    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66584733

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.09
11 0.57
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.36
4 -0.53
5 -0.57
6 -0.57
7 0.04
8 0.23
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 1 6 7 8 9 rings
6 10 15 16 18 19 20 rings
6 7 8 12 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03F8009D00000002

> <PUBCHEM_MMFF94_ENERGY>
76.6711

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.669

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988635277253977594
107951 10 18263640668097720103
10803635 8 18040428872087120943
11089746 13 16153426160611468868
11135609 12 18263094347661524523
11315181 36 17917709102066378560
11796584 16 18187079521324160090
121448 382 17967821534819468602
12236239 1 16008745792797780460
12670546 177 18260552233739145788
12788726 201 17915174620796575793
13402501 40 18341615944890200127
13544653 18 18131636681288381645
13631057 29 18335984263101040266
14251751 18 18261959642971803078
14251764 30 16953119770955189731
14386348 63 18343302578383341263
14849402 71 13973100143503698354
15163728 17 16808674467492246349
15463212 79 17603861148938618243
15788980 27 17603590707764454820
15880784 105 16415185823814088231
15961568 22 17677048079074550100
17870717 6 18408045091602328271
18927931 339 17846224336422347236
19489759 90 18040432179201226876
200 152 17560795511497856417
20511986 3 17386549311396461858
20693207 138 18411418431894367805
21033650 10 17243028851937530156
21267235 1 18131635594703743508
21682296 61 17417260806165355894
221490 88 18340770450254300472
22393880 68 18187918486822746752
23402539 116 16081088169206093708
23557571 272 18410291389231000693
23559900 14 18410565219123732928
26918003 58 18413106164741010822
314194 84 17561360678171172606
329604 57 18411425050570560212
4073 2 18412268307369840562
474229 33 18202282516009277398
4921388 177 18040439901842588515
5104073 3 17845093970424912770
5283173 99 18335696092433877820
6669772 16 17626105618148103312
9709674 26 18339356470043179805
9862886 166 18334857246776779842

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
12.59
2.59
1.15
12.42
0.72
-0.03
3.61
1.8
-3.04
-0.71
-0.66
0.03
2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.518

> <PUBCHEM_SHAPE_VOLUME>
237.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$