24818103
  -OEChem-04252404003D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.7495    0.0253   -2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2999    0.0194    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    0.0035   -0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.0195   -0.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2789   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    1.2657   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164    0.0177    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352   -1.4120    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    1.3595   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -2.3903   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    2.3961    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    0.0188    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -2.6565    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    2.5837   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -3.6349   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    3.6202    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492    0.0217   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112    0.0164    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853   -3.7678    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    3.7140   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.0222   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4446    0.0168    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788    0.0198    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882    0.0449   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    0.0077    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -0.5817    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    0.5141   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -2.3183   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550    2.3638    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872   -2.7627    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    2.6595   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -4.5001   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    4.5003    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    0.0226   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    0.0143    2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -4.7373    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    4.6676   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0932    0.0151    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150    0.0253   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 39  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  2  0  0  0  0
 10 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 30  1  0  0  0  0
 14 20  2  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24818103

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
10
4
5
11
12
15
18
13
6
8
16
17
7
3
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.53
10 -0.15
11 -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
21 0.09
22 -0.14
23 0.54
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.2
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.5
5 0.1
6 0.1
7 -0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 4 donor
6 12 17 18 21 22 23 rings
6 5 8 10 13 15 19 rings
6 6 9 11 14 16 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12

> <PUBCHEM_CONFORMER_ID>
017AB1B700000001

> <PUBCHEM_MMFF94_ENERGY>
74.7088

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18122346770708326506
10693767 8 18059305279592493518
1100329 8 18339644546849172930
12107183 9 17982182115157823161
12363563 72 18120101584632496442
12553582 1 18196946473962482134
12616971 3 18273211972551968287
12730499 353 18336838605453056361
12788726 201 17181649572746378178
13009979 54 17702111261554771274
13134695 92 18336826377654920750
13533116 47 18410860958504011083
13631057 29 17839457031886348191
13955234 65 18410014351050017394
14955137 171 18410576172287168466
15250474 111 18130212861766973511
15842332 3 17846223241590587593
15927050 60 18123475145027489110
17138139 8 17269449308651430791
17818456 19 17271740377393158329
1813 80 17985557649819240030
18222031 100 18269551633660616758
18681886 176 16271650099809875468
20369508 70 18041275457201459722
20645477 70 18334575728739587427
20739085 24 18057886844756961990
21049683 271 18188504501388793116
21065201 7 16298108674959063651
2132832 1 18129379311081773993
21344244 78 18201147754856780224
2255824 54 18342744022202588790
23559900 14 18410008836201538291
23845131 108 18192149523694583010
3178227 256 18264223542262268960
44802255 64 16305762513393244806
474 4 18269842063116274809
495365 180 18339356487033528592
59682541 52 18267841966515441021
6025842 7 18411138056276154551
633830 44 17986695837390171940
6443956 14 18265051319450566990
6679774 75 18041830836235054946
67856867 119 18343297080861957097
6823239 73 16515697627727715111
7471813 234 18271517585814208544
7615 1 17917994949620366601
77188 2 18193840336887189606
81228 2 17544758924522850576
8272917 22 18412267241658801373
9841814 1 18114455652911748194

> <PUBCHEM_SHAPE_MULTIPOLES>
451.63
11.06
4.55
1.25
17.4
0.22
-0.1
-0.47
-0.48
-10.45
-0.08
1.65
0.08
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
979.024

> <PUBCHEM_SHAPE_VOLUME>
244.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$