71223608
  -OEChem-05072415223D

 70 73  0     1  0  0  0  0  0999 V2000
   -6.9212   -0.7339    1.4822 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    1.5274    1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -1.2207   -0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -1.2728    1.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -3.8873    1.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -1.9587    1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498    0.0427   -0.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    3.1338   -0.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3844    2.4586   -0.7378 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2021    3.6068   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963    2.5614   -0.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8680    4.0811    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1448    3.7604    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340    4.4472    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122    1.1119   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    1.2621    0.4597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8839    0.0022   -0.4544 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3475    0.2054   -0.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1741   -1.1844    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    0.5742   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656   -0.1892   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -2.4745   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -3.5584   -0.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8957   -0.5089   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857   -2.0914    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -0.0587    0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -3.2887   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -3.0338   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -2.2274   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -0.2346    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390   -0.6674    1.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082   -0.1849   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7416    0.0007   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    2.6667   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    3.4001   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    4.5452   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    2.3512   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    3.5840    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    4.9801    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    4.4607   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    3.4910    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    4.0909    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    5.5314    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862    0.8637   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    1.1859   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    0.8214    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.2445    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    0.1511   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.6942    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    0.5643    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    1.5657   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -0.1323   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -4.4841   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    0.4010   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -1.2195   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408   -0.9874   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    0.1445    1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -4.1475   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -3.1944   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505   -2.3413   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368   -3.2079    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -3.9838   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197   -1.7348   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -1.5968   -2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -3.1704   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020   -3.1152    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426   -0.9410    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2772   -0.9406   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4473    0.7452   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3841    0.3502   -2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 16  1  0  0  0  0
  2 49  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  1  0  0  0  0
  5 66  1  0  0  0  0
  6 25  2  0  0  0  0
  7 30  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  2  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71223608

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
28
18
24
17
13
32
23
20
6
27
14
15
7
30
16
22
12
25
8
33
29
19
11
31
5
10
21
26
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.08
10 -0.2
11 0.09
12 0.09
15 0.09
16 0.28
17 0.42
18 0.06
19 0.45
2 -0.68
21 -0.28
22 0.06
23 0.28
24 0.14
25 0.66
26 -0.1
27 0.06
3 -0.43
30 0.18
31 -0.11
32 0.2
33 0.18
34 0.1
35 0.1
36 0.1
4 -0.57
49 0.4
5 -0.68
57 0.15
6 -0.57
66 0.4
67 0.15
7 -0.57
8 -0.19
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 24 hydrophobe
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 22 28 29 hydrophobe
5 1 7 30 31 32 rings
5 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
043EC93800000001

> <PUBCHEM_MMFF94_ENERGY>
88.4211

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18195526995966538278
10483366 6 18339380642763057884
10675989 125 18200034078760048089
10816530 23 17691123064338203593
12128747 34 18260824848852680133
12166972 35 18202002106294979321
12522641 24 18270693073227868905
12553582 1 18411971460763310292
12717326 120 16011018634743199947
12717326 135 15938068043942055533
12788726 201 17398938389601522421
13140716 1 18121774191490520480
13402501 40 18114184150405850251
13512321 179 17628934335306859993
13533116 47 18411985797496253369
1361 2 18411136956880902667
13785724 45 18127988407534625815
14178342 30 17401478742087234468
14363568 33 18410855460745574128
14725015 67 18187915132917532162
14955137 171 18411989031210962495
15081414 286 18413671301260255196
15328829 1 17703496792941428719
15420108 30 17908687777186668024
15927050 60 18052544553753621750
1813 80 18129671772611194935
1979834 28 18335983189670511169
20739085 24 18261673799823909893
2132832 1 18130514020704979977
23558518 356 17762055844974214358
23559900 14 18040443213647346285
244849 19 18041824157238935213
3178227 256 18336271231725700216
345986 75 18059574637875592129
394071 54 18341621421089085979
4144715 1 18260839207233980753
469060 322 18049457945916015778
474 4 18342176725794888027
513532 50 17846512447387326588
5265222 85 17540557024573365316
5309563 4 18267303136111968030
70251023 43 18055367850864785158
77296 10 18267585892017633023
86090 222 17822023029328968019

> <PUBCHEM_SHAPE_MULTIPOLES>
648.65
13.17
5.6
1.59
31.62
2.88
0.01
-4.44
-1.66
-9.53
-0.59
0.7
-0.02
1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1346.739

> <PUBCHEM_SHAPE_VOLUME>
373

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$