70479937
  -OEChem-04262419583D

 40 41  0     1  0  0  0  0  0999 V2000
    1.9082   -2.9587    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -2.3510   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    0.0100   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -1.0918   -0.5415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2754   -0.3051    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.2033   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147    0.7560    1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    1.2637   -0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258    0.9517    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -0.9942    0.3017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2660   -2.4550   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    0.3193    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -2.1555   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.8518    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004    0.9885   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700    2.0537    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961    2.1903   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    2.7229   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    0.9709   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.0232   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -0.3693    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -1.2561    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.7280   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    0.5060   -2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.4691    2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    1.7073    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    2.2445   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    1.3319   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    1.7650    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    0.0436    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -1.1035    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -2.7550    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -3.2336   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2661   -2.5070   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    0.3396    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    0.5974   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    2.4681    1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    2.7094   -2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -3.6941    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    3.6581   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 39  1  0  0  0  0
  2 13  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 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70479937

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.2
12 -0.14
13 0.66
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.5
40 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0433704100000001

> <PUBCHEM_MMFF94_ENERGY>
42.1324

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17977705130788540561
10382601 240 18333443232074130264
104564 63 17474958623087136086
10465860 228 18411700971727555529
11640471 11 18130213943517937045
11725454 13 16054881417101320176
12633257 1 16877656898663105689
12788726 201 8422915937416387190
13132413 78 17911813370647485192
13134695 92 18047184159521436486
13140716 1 18337668723905108714
13294875 104 18130784581758230696
13464514 151 18059306417363018164
13681431 1 18196662787124722998
13693222 7 18341614858062423021
13764800 53 18127140881696128385
13965767 371 18262219106109753312
14178342 30 18267019638326765873
14181834 199 18270387300782738374
14614273 12 18193551401119983711
14713325 29 17033634902822484524
15342168 16 18410298038510339717
16945 1 18411978027515078538
17357990 137 17416981534094988585
17980427 23 17701225123828718802
1813 80 17627244359457950830
18186145 218 18128550442797507180
18981168 100 18337964479410721055
20510252 161 17764586920809562400
20600515 1 17983595004410313918
20671657 1 18411986844713600766
21041028 32 18051699841013123376
21524375 3 18195526111044545390
21731228 192 18191020312467921952
2255824 54 18340207380015674415
23175994 123 17974295313360705975
23402539 116 17406828957220080422
23419403 2 17610306413270872150
23558518 356 18192709166618352474
23559900 14 17023479546955821143
25 1 18270696358276774820
2748010 2 18334021587964569823
283562 15 17835795678965378939
305870 269 18337950203102952928
31174 14 18189629262934324355
350125 39 18339370780447507326
474 4 18410849997035555249
49207404 50 18115321067462905153
495365 180 18336256830969401357
5895379 119 16055208852043186337
6049 1 17822582590537101253
6442390 28 17979380842380860579
7364860 26 18343302531159644222
74978 22 18343022147163090791
7615 1 17632008642478383081
81228 2 17258221198992772370
84936 182 18131061636855073113

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.3
3.14
1.41
4.45
1.72
0.1
-4.4
0.68
-2.77
-0.16
0.17
-0.31
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.549

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$