24997532
  -OEChem-04252405413D

 32 34  0     0  0  0  0  0  0999 V2000
   -1.2523    0.1734    1.6286 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    2.6747    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    1.7033   -0.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -0.7574    0.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -0.0630   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    0.5270   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135    0.3348    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -0.6895    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -0.2059   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    0.1441    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    1.6931    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    0.5805   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -1.8672    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -1.4674   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656    0.9231   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -0.6004   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -1.8230   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -1.5999    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274    0.7906   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704   -0.4711    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -0.9590   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    0.7871   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760    2.5887   -0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    1.5293   -0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -2.8280    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -2.3542   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539    1.9115   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -0.5686   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -2.7430   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747   -2.5820    0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    1.6696   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9307   -0.5742    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24997532

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.51
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
4 -0.63
5 0.2
6 0.12
7 0.45
8 0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 3 4 6 7 8 11 rings
6 6 8 12 13 16 17 rings
6 9 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
7

> <PUBCHEM_CONFORMER_ID>
017D6E9C00000001

> <PUBCHEM_MMFF94_ENERGY>
46.8184

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.554

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18408886269378889829
10670039 82 13335010544249599102
11045515 52 18261110751112614453
11128504 68 16298111994441529255
11796584 16 17775288274299160831
12107183 9 17691125937902601499
12236239 1 17989490722890790761
12516196 113 18272649047814410832
12596602 18 16917063412355522315
12788726 201 17632589231335027369
12916748 109 15357697470121678502
13167823 11 18410853282991524271
13288520 33 18410856560267615151
13533116 47 17346318163988617638
14251764 18 18130792261697656899
14341114 176 18409733984654897029
14350574 20 18186803599681666315
15183329 4 18409166576309099109
15196674 1 18410572894266700847
15788980 27 18335140894948724955
17349148 13 17346602984506929223
17834072 33 18410575101858811446
17844677 252 18410580591259922133
18186145 218 17821998831377278053
19784866 240 18271814496745099423
200 152 18272370871182614491
20600515 1 15051736442796720131
20612939 158 18334017219629544885
20645477 70 18409449159530206270
21033650 10 17388555812679381630
21250096 35 18201718444430899864
21267235 1 18412551998006415334
221357 26 18334288773759140589
221490 88 18191873524706014715
22950370 63 18409730646942997271
23402539 116 18410007719557137023
23536379 177 18409167692916193635
23559900 14 18337946892005038137
239999 70 18342178856547462782
26918003 58 18060700589453780451
2871803 45 18334578997810943362
3004659 81 18260267417736820854
314173 85 15410898461439715291
4073 2 18041002894202617595
4214541 1 18410291398442979101
46194498 28 17676769872018480788
465052 167 18201442471724306534
4990 188 18040431101011363929
5104073 3 18413106178032088977
5281201 14 18113898277562041869
5283173 99 18188485757508525884
542803 24 17313105250111812423
633830 44 17530678849095014981
77779 3 18409165545754292517
8863177 126 18042979846717741427
960060 61 18186528708900253374
9709674 26 18190461756493125155
9981440 41 17330828531496687785

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
13.64
1.94
0.79
5.49
0.35
-0.12
-4.62
1.45
-0.89
0.01
0.22
0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.664

> <PUBCHEM_SHAPE_VOLUME>
207.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$