439795
  -OEChem-10221922013D

 59 62  0     1  0  0  0  0  0999 V2000
    7.8368    0.8803   -0.6037 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5498   -2.0411   -0.9614 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -0.4847    1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    0.2851   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -3.0834   -0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -3.4858    1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.8502    2.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125    2.3838    2.1382 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583    0.1510    0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003   -1.3047   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604   -0.3164   -0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251    1.1125   -1.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8042   -1.6042   -0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7701   -1.1883   -2.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    2.1064   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3890   -3.5209   -1.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    0.0876    0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.1102   -0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -0.5098    0.7742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325    1.9171   -1.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    2.9652   -1.5590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -0.9801    0.7788 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1461   -2.1823   -0.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3853   -2.7628    0.5410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1278    1.4569   -0.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5762    2.3251    0.9443 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1502   -1.5104    0.9581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0665    2.0521    0.9278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0981    0.5540    0.6557 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7689    0.2754    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1076   -1.0144   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    0.0948   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    1.4083   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7817    1.9138   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    1.0991   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.0392    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -1.2546    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -1.8690   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407   -3.4441   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582    1.9584   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    3.3812    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6895   -1.6471    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5403    2.6062    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9642   -0.0343    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520   -1.7842   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649   -0.7612   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2439    0.3264    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4847    0.5911   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    1.1897   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -0.5759    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -3.8752   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -3.8035    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    0.9143    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.3278    2.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286    3.3100   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6714   -0.1071   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    1.6095   -2.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6837   -2.0012   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4433   -1.4904   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  1  0  0  0  0
  5 51  1  0  0  0  0
  6 24  1  0  0  0  0
  6 52  1  0  0  0  0
  7 26  1  0  0  0  0
  7 53  1  0  0  0  0
  8 28  1  0  0  0  0
  8 54  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 59  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  1  0  0  0  0
 18 34  1  0  0  0  0
 18 36  1  0  0  0  0
 19 30  1  0  0  0  0
 19 36  2  0  0  0  0
 20 33  1  0  0  0  0
 20 35  2  0  0  0  0
 21 34  2  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 31  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 29 32  1  0  0  0  0
 29 44  1  0  0  0  0
 30 33  2  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 33 34  1  0  0  0  0
 35 49  1  0  0  0  0
 36 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439795

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.51
10 -0.55
11 -0.77
12 -0.77
13 -0.77
14 -0.77
15 -0.7
16 -0.7
17 0.05
18 -0.47
19 -0.58
2 1.51
20 -0.57
21 -0.85
22 0.54
23 0.28
24 0.28
25 0.65
26 0.28
27 0.28
28 0.28
29 0.28
3 -0.56
30 -0.03
31 0.28
32 0.28
33 0.14
34 0.59
35 0.04
36 0.44
4 -0.56
49 0.15
5 -0.68
50 0.06
51 0.4
52 0.4
53 0.4
54 0.4
55 0.4
56 0.5
57 0.5
58 0.5
59 0.5
6 -0.68
7 -0.68
8 -0.68
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 21 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
3 17 20 35 cation
3 18 19 36 cation
3 18 21 34 cation
4 1 11 12 15 anion
4 2 13 14 16 anion
5 17 20 30 33 35 rings
5 3 22 23 24 27 rings
5 4 25 26 28 29 rings
6 18 19 30 33 34 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0006B5F300000002

> <PUBCHEM_MMFF94_ENERGY>
23.9319

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.284

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18338504327621845751
10906281 52 18041581165037203752
11146346 60 18130240268238087177
11315181 36 18413390917690852969
11476731 50 18200301242651903703
11497681 19 18411699863910570206
12120059 20 18337969959631280766
12144603 126 18410017607331923417
12596602 18 17988923314724341570
13347071 3 18270396221857983031
13692114 37 18336823217076144178
1454969 45 18334858325071910590
14849402 71 18411707603711689536
15684389 69 18410291436728458662
15728490 51 18342453768096603414
1577012 14 18411139095895721137
18365409 1 18267304416635364534
20028762 73 18411695479039929559
20105231 36 15913331295279621812
21792938 703 18338532901337886670
23389318 12 18260264174561349822
23522609 53 18194427531615414848
23559900 14 15864365644079583617
24771293 8 18261117353078527076
3504750 166 18122902024090338065
437795 163 18411698820165367439
4461854 278 17988649644263591935
45266715 3 17240478113329898890
4625314 4 18265897964994692652
4760202 70 18337955704972267172
50009960 94 16374083670056160778
5028188 123 18272098150156427004
54039377 194 18338236072702230087
57035037 87 13479137921705943830
6057620 51 18410575097896212288

> <PUBCHEM_SHAPE_MULTIPOLES>
641.49
25.76
3.5
1.5
0.17
1.81
0.02
8.82
-6.46
1.91
0.04
1.14
-0.3
-4.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1342.435

> <PUBCHEM_SHAPE_VOLUME>
365.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$