71167843
  -OEChem-04232422333D

 34 34  0     1  0  0  0  0  0999 V2000
   -0.0375    2.6592   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596   -0.4211   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7230   -1.2675   -1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    0.3691    0.6716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0486    0.3402    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -0.8945    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -0.8508    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    1.4877   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    0.0389    2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -2.1674    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    0.2531   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805    1.4443   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -0.5474   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -3.0165   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    3.7824   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177   -1.2097   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    1.3778    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.7504    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -1.0106    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088    0.2126    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.6630    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -1.9503    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4384   -2.7494    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    0.2305   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    2.2940   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771   -2.4792   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632   -3.9398   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -3.2882   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    4.6257   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592    4.0705    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105    3.6169   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -1.0164   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2961   -0.9241   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -2.2741   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  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
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71167843

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.14
11 -0.15
12 -0.15
13 0.66
15 0.28
16 0.28
18 0.15
2 -0.43
24 0.15
25 0.15
3 -0.57
4 0.2
5 -0.14
6 -0.14
7 -0.15
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
1 9 hydrophobe
6 5 6 7 8 11 12 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>
043DEF6300000001

> <PUBCHEM_MMFF94_ENERGY>
45.4305

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18268417105353841703
12138202 97 18264482880291551847
12202030 40 17917141792589374002
12553582 1 18261949747525727419
13083527 12 17326575564916996179
13538477 17 17896027767758581368
14181834 199 17467329550157324895
14790565 3 18193003616886917525
14817 1 16017540691750710577
15669948 3 18188767245448830914
16945 1 18263911160115294689
17134986 127 17108470472490309188
17990270 104 18193835083709618075
18534176 82 18268712710308647932
19141452 34 18130796689419172451
19868273 325 18335420183797540485
20645476 183 17168430359447043619
20645477 70 17687734361560231127
20711985 344 18334851671750733857
20871998 22 18267021854735703459
20871999 31 18333730230273294991
21061003 4 17060060320075736290
21524375 3 17392482091298370864
22213442 358 18338801233349888244
22802520 49 18342738477236078098
23402539 116 18337103450036841684
23526113 38 17629758959830484110
23557571 272 18339066172977115088
23559900 14 18268988692713504218
2748010 2 18266443468596077657
3071541 250 18118412975548324569
458136 41 17331684540222518417
53812653 8 17971472888513389313
559249 180 17684933501770113938
6442390 28 17908992006715710873
7364860 26 17906737256090298193
77492 1 17168137897801539266
81228 2 18338786845716173921
81539 233 17034993946090765957

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.6
3.39
1.17
4.33
2.52
0.48
-4.73
-1.25
-2.71
-1.27
0.71
-0.21
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
634.858

> <PUBCHEM_SHAPE_VOLUME>
182

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$