17756669
  -OEChem-05032416503D

 33 35  0     1  0  0  0  0  0999 V2000
   -2.9624    1.1518   -1.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -0.2658    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -0.3932   -0.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085    1.3374   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    2.2888    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    2.0144    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4833   -0.1381   -0.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4757   -1.0016   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -0.8330   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -1.6507    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    0.1437   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -1.6599    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449    0.2618   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -1.5196    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579   -0.5475    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.8113   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    1.6716   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287    3.2554    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831    1.8907    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232    1.4406    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    2.7980    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085   -0.3996    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -2.0665   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -0.7666   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -0.4109   -1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.6651    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933   -1.7709   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -2.5196   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    0.7882   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -2.4168    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.1544    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306    0.5188   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168    1.6978    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17756669

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.27
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.08
16 0.56
17 0.1
18 0.1
19 0.1
2 -0.36
20 0.1
21 0.1
25 0.36
29 0.15
3 -0.9
30 0.15
31 0.15
4 -0.19
5 -0.2
6 -0.2
7 0.37
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 13 15 16 rings
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
010EF1FD00000001

> <PUBCHEM_MMFF94_ENERGY>
37.47

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410573955730355802
104564 63 17915191122013362720
10465860 250 18336541613123748834
10608611 8 18337670922522389925
12403259 226 18408882966701948397
12403259 415 18187078447613692253
124424 183 18409449155055696062
12500047 106 18113616789542374643
12507560 18 18261675857492539714
13134695 92 18130782335616974020
13464514 151 17977095769750906245
13922767 16 18341892978717102798
14115302 16 18041291988894201990
14866123 147 16898211933705909298
15219456 202 18338517546486171152
15295992 7 18411706495261038553
15653759 3 18186522124367248088
15775835 57 17702947083417774716
16945 1 18130796628682468911
17802600 8 18410853239841254837
17804303 29 18187652383639788814
18186145 218 18344148102682507317
19049666 15 18408321103248808488
192875 21 17775568619641327072
20233049 118 18334294228362104252
20511035 2 18267307714984682950
20681677 76 18267864067594128027
21130352 189 18342457036930497936
21501502 16 18198621227528778742
21524375 3 18334294228283359663
21618674 57 18261394390804855770
21639500 275 17917142905027964993
23175994 123 18270407083729073518
23402539 116 17988072288408584119
23493267 7 16081647769048250261
23559900 14 18186523223784053990
25 1 18338234860544895863
27216 239 17763170741185582592
2748010 2 18337111288352117742
3286 77 18411981377315133135
351380 180 18412258424439076253
3524813 1 18262230028406415213
53812653 166 18187647964239578575
57426455 114 18260544515703877114
598444 67 18260830410106749427
69090 78 18411980295411103599
7364860 26 18045214943150449891
74978 22 18201719608652049110
77492 1 16343709841172533263
81228 2 17608086790962297843
9971528 1 17489591121988743094

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
7.28
2.1
1.03
0.08
0.65
-0.03
0.1
-0.09
-1.67
-0.59
0.26
0.03
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.475

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$