56171161
  -OEChem-04262406433D

 58 61  0     0  0  0  0  0  0999 V2000
    0.4707   -1.8953    1.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597   -0.8636   -2.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -0.5208    0.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -1.4307    0.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -1.5632   -0.0789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -1.4339   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -0.1450    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -1.2773   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -1.2010    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3706   -0.0489   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -1.7658    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -1.9798   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7334    1.2072    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3062   -0.8323   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0318    1.6801    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6049   -0.3595   -0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -1.0279   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -0.6665   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9676    0.8967   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    0.6435   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    1.7308   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    1.9535   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856   -1.6638    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1354    0.9564    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -1.3509    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137   -0.0408    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    1.8760   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    2.2361    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    2.0813   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    2.4414    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595    2.3639    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -2.4660   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -1.2335   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236    0.8241    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.0498    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -2.0185   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -0.2813   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -0.9033    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -2.1629    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311   -1.3911   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -3.0425   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245    1.8475    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -1.8211   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.6990    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3138    2.6594    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3347   -0.9706   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9786    1.2649   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    1.5157   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    2.6881   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -2.6902    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212    1.9717    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451   -2.1275    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894    0.2026    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.6633   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    2.3082    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939    2.0249   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    2.6626    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    2.5237    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 44  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56171161

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.1
11 0.57
12 0.36
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.54
18 0.09
19 -0.15
2 -0.57
20 -0.14
21 0.29
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.84
30 -0.15
31 -0.15
4 -0.66
42 0.15
43 0.15
44 0.37
45 0.15
46 0.15
47 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 0.37
7 0.37
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 5 donor
6 10 13 14 15 16 19 rings
6 18 20 23 24 25 26 rings
6 22 27 28 29 30 31 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03591A9900000001

> <PUBCHEM_MMFF94_ENERGY>
101.2242

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18273209838380860360
11456790 92 18113898225864107529
11578080 2 13047096978197258356
11828532 37 17532102751197307323
12778500 126 14634860934147077533
13402501 40 18334857212163769029
14068700 675 17989205940995751289
14117953 113 18131074805768037494
14464042 87 18272937098249012232
14681490 219 18341613694659756985
15131766 46 15767493267573676104
15142383 8 17603586331403939132
15183329 4 18131358514043377697
15238133 3 18187375367503763510
15849732 13 17632573842688667319
16090146 7 17489598865936960875
18365409 1 16343127155807601351
18608769 82 18114751520956720859
20511986 3 17917141801680117410
20715895 44 18408890641798099754
20737093 133 16981220080021827320
21033648 29 17749947890212127778
21223535 225 18339354164073673013
21298829 104 18202290169345684385
21344244 181 12396577391770853048
21774942 28 18200036135980277841
24893992 56 18040718082885546539
249057 3 18343862238798398863
27425 322 16444477981836103956
2838139 119 18334857212939008149
335507 130 17917427671152677823
4066623 53 17346875654833131937
4144715 1 18336277828843693059
4325135 7 9583519819723629573
513532 50 17988636419483208769
57724786 102 17604152656742849916
58260988 647 14491020560286762984
59755656 215 18410856560146529637
6004065 56 17846495975771268120
6009941 240 17240771717795335090
6081469 158 17203331083685664254

> <PUBCHEM_SHAPE_MULTIPOLES>
611.28
19.81
2.74
1.4
23.25
0.92
-0.12
1.29
2.09
-1.51
-0.36
-0.26
-0.09
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1318.259

> <PUBCHEM_SHAPE_VOLUME>
332.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$