71267670
  -OEChem-05042420553D

 42 42  0     1  0  0  0  0  0999 V2000
   -0.2717    0.2307    1.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    1.4661    1.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    0.4513   -0.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1814    1.1383   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -1.1255   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918    0.9562   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471   -1.8032   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    0.7650    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    0.8500   -2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    2.6637   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    0.3945   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -3.3243   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.5360    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -0.7558   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    1.0283    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.2725   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    0.5119    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -0.6386    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    0.7699   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.5937    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -1.4017   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    2.0471   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    0.7744   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -1.4637   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    1.3385   -2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2193   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718    1.2280   -2.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    3.1586   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    3.0568   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    3.0084    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -3.8208   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955   -3.5714   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -3.7451    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -2.1717    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672   -0.5077    1.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -1.7506    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614   -1.2573   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1267    1.9331    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    0.4700    2.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546   -2.1674   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.0070    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878   -1.0402    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 39  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71267670

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
14
22
12
16
24
23
13
15
18
21
4
6
2
7
20
9
5
10
8
17
19
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
11 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
3 0.06
37 0.15
38 0.15
39 0.5
40 0.15
41 0.15
42 0.15
6 0.14
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
3 1 2 8 anion
3 3 4 6 hydrophobe
3 4 9 10 hydrophobe
3 7 12 13 hydrophobe
5 3 4 5 6 7 hydrophobe
6 11 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
043F755600000001

> <PUBCHEM_MMFF94_ENERGY>
57.4596

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.186

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18197484143881057848
12553582 1 18191586354508061878
12592029 89 18187645847332450104
12932764 1 18059856194841542877
13132413 78 17774426197179705008
13533116 47 18342737425882278687
14181834 199 18260267434821517158
14252887 29 17603878848778465145
14817 1 14670721656427033688
15238133 3 17630339549531140697
15375462 189 18201998794068494459
15502722 9 18113910372174051510
16945 1 17895198873398894084
1813 80 18118122476898501274
19078846 21 17632022948798123121
19422 9 18336554841496114563
19765921 60 17986680478808563520
201361 129 18342186599771948133
20233049 118 17489599947508687409
20559304 39 18202001010355800887
20600515 1 17697318417423461964
20645477 70 18186793682723798327
20671657 53 17459466658844318546
21452121 199 18115857530089202530
21731516 1 17897158031399909547
2255824 54 18409451422703229694
232386 152 17845930736668628615
23419403 2 17760883487023075384
23526113 38 16299249912183707226
23557571 272 17538539047437497202
23598291 2 18193575379906501345
3060560 45 18117277166967554780
474 4 17972607859533995469
5262128 65 17603868858035610565
7097593 13 18129658587230504791
7364860 26 18407759248585829276
81228 2 17179107523596148828

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.15
2.58
1.72
6.07
1.13
0.26
1.56
-0.25
-3.05
-0.29
-0.82
-0.43
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.325

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$