493591
  -OEChem-09032120333D

 47 47  0     1  0  0  0  0  0999 V2000
   -1.6803    0.2613    1.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -0.3376   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -2.9921   -0.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -2.6532   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764    0.1080   -1.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -2.0166   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    2.3519    0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    2.8835    1.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -0.3260    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    3.3819   -1.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -0.5532    0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -1.9810    0.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8419   -1.5692   -0.6357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8688   -0.7886    0.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6080   -0.3596   -0.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6483    0.7560    0.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1989    0.1949    0.1862 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3662   -0.6471   -0.3557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2990    1.6918   -0.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3802    1.9064    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.2147    0.1833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3610    1.9745   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076   -1.0712   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950   -2.4193    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372   -1.3707   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -1.1638    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.6687    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    1.1659   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.1392    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -0.6114   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.1595    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086    2.3733    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    1.5717    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    0.8354   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.5944   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -2.8593    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    0.4185   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    1.5316   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    1.6033   -2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -1.0644   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196   -2.1057    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -2.0956    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    2.2281    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458    2.4789    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -0.0286    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.7184   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    0.3550   -0.1047 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 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  9 21  1  0  0  0  0
  9 45  1  0  0  0  0
 10 22  1  0  0  0  0
 10 46  1  0  0  0  0
 11 23  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
493591

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.56
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.28
22 0.28
23 0.28
3 -0.68
35 0.4
36 0.4
37 0.4
4 -0.68
42 0.4
43 0.4
44 0.4
45 0.4
46 0.4
47 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
0007881700000001

> <PUBCHEM_MMFF94_ENERGY>
66.5625

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18191024710408788751
11315181 36 18410292523845872986
12553582 1 17967813825859353352
12788726 201 17986133970485693809
13009979 54 18338807804718747745
13140716 1 18267876149658976435
13583140 156 16702012063698564982
14178342 30 18413109433285470002
14181834 199 18115033029586444148
15420108 30 17835800798983030161
15442244 35 18410016554484420676
16945 1 18270409394315925243
17349148 13 18411979191113670630
17492 89 18192993952914732042
17980427 23 18201723950658653428
1813 80 17968106278819925932
18981168 100 15937551435794447469
192875 21 18341890822780878365
200 152 16988839479871740131
20600515 1 18338530659591272188
21267235 1 18412553123272379915
21501502 16 18265624349623718749
23402539 116 18201714042516585455
23419403 2 17979314790184511556
23557571 272 17632582621506913561
23558518 356 18189909784211991827
23559900 14 18129932481473478160
23598291 2 18334303105816853628
25147074 1 18266477549145883521
2748010 2 17471306054223860397
312423 11 18191319366793234763
34934 24 18188209776000253946
350125 39 18337117847289378993
6992083 37 18335427828744635181
7471813 234 18199178675554909780
74978 22 17969224597524266170
7615 1 18339657744455491921
81228 2 18190751834215086864
9981440 41 17325491497865821584

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
8.86
3.22
1.27
7.67
1.11
-0.14
-2.77
0.28
-1.6
-0.76
-0.08
0.82
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.026

> <PUBCHEM_SHAPE_VOLUME>
238.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$