689016
  -OEChem-10101915473D

 34 34  0     1  0  0  0  0  0999 V2000
    2.8009   -0.3269    0.7398 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -0.7836   -1.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -2.1637   -1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    0.0737   -1.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    0.0396   -0.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    0.2673    0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -0.8455    0.4843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0766   -0.4935    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    1.0333    1.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742    1.3825    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    0.1749   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    1.3544   -0.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0199   -0.8937   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    0.9263   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    2.3829   -1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   -0.5586    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -1.5694    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -1.7797    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -0.8581    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -0.9061    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8212    1.4092    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    1.4561    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    2.3369    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.4185    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    1.8092    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.5152   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    1.7984   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520    2.6705   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032    3.2920   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    1.9927   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -2.2162   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279   -2.5487    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.2476    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349   -1.6596    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
689016

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.37
10 0.3
11 0.57
12 0.06
13 0.66
14 0.23
16 0.65
17 0.06
2 -0.57
3 -0.65
31 0.5
4 -0.57
5 -0.57
6 -0.66
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 13 anion
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000A837800000001

> <PUBCHEM_MMFF94_ENERGY>
33.568

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342465858582191057
11046707 91 18413102853790750010
11132069 177 17775293724617738952
11137873 295 17676488358471271449
11543360 7 13551485769354023418
11578080 2 18197474381077749529
12119455 92 13829852362110386512
121448 382 10879414059321309604
12507557 5 15123503709935803658
12553582 1 18113905935973871178
12633257 1 17346609568375589008
12788726 201 17607502671036050420
12892183 10 16487253258065365434
13083527 12 15696572572110263409
13296908 3 16660365921602265688
13296909 8 17418373584282223377
13544653 18 17822010896103916948
13675066 3 15769774642004594314
14178342 30 17988376900643241015
15099037 37 15338832105779286149
15219456 202 14261086362641562060
15534591 1 7853581226914316909
16945 1 17487648357994044729
17862501 102 17988639730950583302
1813 80 18188227424305788044
18186145 218 14490474192558596548
19784866 240 18411135883334127735
200 152 18340761619880589735
20281475 54 18411982447373938790
204376 136 11959727175094850244
20645477 70 17530961419320093122
20671657 53 18261670462718171116
20871999 31 13551191104105446467
21069387 34 18261668298270970623
2306618 200 18341608201164080469
23175994 123 17168150026451826205
23419403 2 17628317693323464585
23503958 8 18131347518610764546
23557571 272 16128113207610474713
27216 239 14333407839591313315
2748010 2 17551548481765380401
314173 85 18335421232254974320
3286 77 17845924221656713656
5281201 14 14996294634360773070
573450 72 18131072627765651322
6049 1 16009602411261599701
7615 1 18199197345973476089

> <PUBCHEM_SHAPE_MULTIPOLES>
325.24
9.03
1.86
1.56
11.01
0.61
0.21
-4.82
0.79
0.22
-0.35
-1.85
-0.11
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.882

> <PUBCHEM_SHAPE_VOLUME>
196.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$