4490022
  -OEChem-06191321133D

 40 40  0     0  0  0  0  0  0999 V2000
   -1.0708    0.0713    0.0277 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    1.4352   -0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -0.7280   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017    0.3559    1.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.5544   -1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223    2.3484   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -2.0585    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798   -0.8268   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706   -0.6387   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    2.8231    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    3.5050   -1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -2.0804    1.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -2.5916    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873    0.5779    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    0.7573    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869   -1.6761   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.2802    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204   -1.4968   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    2.0575    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898    1.8377   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8583   -2.6895   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    3.7564    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    2.1051    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    2.9957    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227    4.2185   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    3.1331   -2.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    4.0344   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -3.0379    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -1.9630    2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -1.2774    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -3.6275    0.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1694   -2.5471   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -1.9792    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    1.4107    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -2.6310   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2796   -0.1528    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -2.3044   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    2.7568    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    2.5029    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    1.9270    1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4490022

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
57
10
29
45
8
60
28
7
58
48
65
55
50
68
63
44
61
18
47
66
20
1
36
67
59
49
25
19
64
52
43
38
2
54
40
69
6
34
30
39
62
51
46
9
41
5
11
13
33
42
53
35
37
31
12
14
15
23
4
70
56
21
16
27
22
32
17
24
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.35
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 0.14
2 -0.55
3 -0.55
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.7
5 -0.57
6 0.28
7 0.28
8 0.38
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
3 6 10 11 hydrophobe
3 7 12 13 hydrophobe
6 9 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0044832600000003

> <PUBCHEM_MMFF94_ENERGY>
38.7034

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18336273452382242602
10608611 8 18341326717512922236
10670039 82 18264219183124301540
12403814 3 18129092484427884947
12500047 106 18117840997515631454
12633257 1 18129120947202588515
12730499 353 17469888784174182925
12788726 201 18260259780767653563
13004483 165 18337945787930008715
13140716 1 18270962341406662776
13294875 104 17685478863298902818
13583140 156 18341046324947221462
13681431 1 17830469623682014593
13955234 65 16894270193527004729
14178342 30 18041272184773691186
14223421 5 18413392051023771802
14289901 80 18114188548979836458
14787075 74 17755860071408563938
15420108 30 14101207077332323784
15806764 133 17987818327630421996
17844478 74 18340771541255127806
19591789 44 16173146240224727117
20510252 161 18410290341284899515
20600515 1 17459747223414517647
20681677 76 18413384337278293456
21524375 3 17978505339199139645
22182937 141 18199472077772313569
23402539 116 18410007728901595119
23419403 2 14903904926973309367
23557571 272 18260824951081977357
23558518 356 18260548900606744054
23559900 14 18335416868225563630
25 1 17767403483063781244
2748010 2 18202286862225816316
3187 122 18117538837681706200
350125 39 18342745143552907012
474 4 17770214955755328385
5104073 3 18341323406583644290
5283173 99 18261096483868768389
59554788 248 17561081397806946510
6049 1 18201452350101367518
81228 2 18188224147182307321
84936 182 17255954572746733797
9709674 26 18271243807408446998
9981440 41 17841956054069328880

> <PUBCHEM_SHAPE_MULTIPOLES>
371.38
7.28
3.71
1.35
4.76
2.32
0.16
-1.27
1.02
-4.33
-0.15
-0.55
0.01
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.294

> <PUBCHEM_SHAPE_VOLUME>
222.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$