57525867
  -OEChem-04272400553D

 44 46  0     1  0  0  0  0  0999 V2000
    5.3515    0.7676    1.1476 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211    2.8230    0.4088 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    2.0600    1.2694 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -3.4342   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -3.2671   -0.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    1.3086   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -0.0241    2.2842 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1459   -1.2685    2.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121    2.4214    0.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -1.2593   -1.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -1.1087    2.1059 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9502   -2.3110    0.2015 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5108   -1.0569   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.4764   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -2.3789   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -2.2723    1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -0.9526   -2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.4741   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    0.6954   -1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    0.7092   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -0.0567   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    1.2892   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999   -0.5747   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235    1.2941   -1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3687    0.2580    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    2.1269   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4649    1.6088    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368    1.7270    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714    1.8261    1.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -2.1711    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -3.1667    2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168   -0.5260   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140   -1.8920   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -0.9333    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    1.1516   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -4.2274    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.2094   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -1.6259    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2359    1.7124   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399   -0.2099    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643    3.1779   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6897    2.6158    2.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4245    1.4457    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548    1.0599    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  2  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
57525867

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.34
10 -0.48
11 0.8
12 0.48
13 -0.14
14 0.12
15 0.57
16 0.24
17 0.44
18 -0.15
19 -0.15
2 -0.34
20 0.08
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.08
28 1.3
29 0.28
3 -0.34
34 0.15
35 0.15
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.68
40 0.15
41 0.15
5 -0.57
6 -0.36
7 -0.52
8 -0.52
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
1 9 acceptor
5 10 12 13 14 15 rings
6 13 14 18 19 20 22 rings
6 21 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036DC66B00000001

> <PUBCHEM_MMFF94_ENERGY>
90.9533

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.991

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 11602823466971945384
10382601 240 18042112189992519542
10692045 39 18338783547671797362
11135609 201 18131069338353686641
11578080 2 18340221785894673910
12035758 1 17749951064509834618
12422481 6 17898263071204217570
12788726 201 17539987481670622766
13965767 371 18116711812032927237
14251757 17 17060057107107876280
14341114 328 17822588169757797093
14713325 29 18192709179450474418
14955137 171 17832419804864648798
15163728 17 18342172301973233746
15210252 30 16415200022992060273
15238133 3 16986590841749752715
17492 54 16200157590175935081
18769570 83 17704061911389324768
19438510 23 18131634495160857328
20739085 24 17968095266555564204
21033648 29 18340492270008330704
21304303 64 15625386881807478515
21401589 2 18335980964560804169
21756936 100 18272085041061619230
26353 1 13110970846089624090
2838139 119 17418083369437825872
392239 28 17603881043554395377
427121 178 18260556597225081388
4340502 62 17968391061159149497
484985 159 12289862623925829581
5104073 3 18408602556561058035
57724786 102 17843687669029877773
7808743 9 17847058874833720285
79837 15 18115868675524951202
999808 66 15648991035189486416

> <PUBCHEM_SHAPE_MULTIPOLES>
529.81
10.33
3.28
2.14
4.14
1.3
0.58
-11.61
4.6
-1.4
0.52
0.57
-0.08
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.236

> <PUBCHEM_SHAPE_VOLUME>
291.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$