24819388
  -OEChem-04252406343D

 51 54  0     1  0  0  0  0  0999 V2000
    4.9638   -2.7131    0.2988 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171   -1.5351   -1.3686 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8883   -1.7023    0.4666 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -0.1263   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -0.3259   -1.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -1.6692    1.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -0.3401    0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -0.2106   -0.9634 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7380    2.9413    0.9482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8537    2.1540    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4932    0.8101    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3930    2.1721    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7915   -0.3129   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6272    0.9418    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2873   -0.2424   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    0.9642    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5308   -1.3676   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848   -0.1643   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374   -1.3289   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -0.3589    0.5295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4301   -1.3161   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286    0.9320    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541   -1.0857   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -1.5822   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -0.9097    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851   -1.0033    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -1.4829    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    1.3095   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    1.7754    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    2.5019   -1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9196    3.2751   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4002    2.9632    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9167    2.3390   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5569    0.8237    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4305    0.6252    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9116    3.0684    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3498    2.2428    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0728   -0.2623   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1432   -1.2754    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068    1.8690    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279   -2.2825   -0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -2.2409   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963   -0.4666    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029   -2.1470    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -1.5743   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    0.1538   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -2.0941    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    0.7032   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    1.5380    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6589    2.8186   -2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4356    4.2148   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6 26  2  0  0  0  0
  7 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 46  1  0  0  0  0
  8 25  2  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  2  0  0  0  0
 23 27  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24819388

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
68
6
64
50
69
28
67
23
39
19
72
37
44
49
26
73
33
4
63
5
77
46
18
7
17
12
61
75
13
40
20
52
71
27
2
15
31
29
53
47
60
36
51
66
58
62
57
42
55
74
10
11
59
8
54
65
25
56
38
22
43
78
9
14
45
24
30
3
70
76
34
21
32
16
35
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.34
12 0.14
13 0.14
14 -0.14
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.34
20 0.44
21 0.46
22 -0.14
23 -0.04
24 1.02
25 0.2
26 0.72
27 -0.15
28 -0.15
29 0.16
3 -0.34
30 -0.15
31 0.16
4 -0.36
40 0.15
41 0.15
42 0.15
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.02
50 0.15
51 0.15
6 -0.57
7 -0.73
8 -0.41
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor
5 5 8 23 25 27 rings
6 10 11 12 13 14 15 rings
6 14 15 16 17 18 19 rings
6 9 22 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
017AB6BC00000001

> <PUBCHEM_MMFF94_ENERGY>
63.8067

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16443343208563179492
10554248 39 17917424281436674142
11135609 127 18130499825938091736
11181472 205 17988090976481085051
11315181 36 18408039620884845543
11578821 258 18408038499535573781
11991303 11 16199861877762479693
12089408 11 18344144788028207407
125118 31 18411700984617758184
12522641 24 18115023005539457514
12539765 74 18273219681596824223
12664476 115 18186239516231464660
13617811 41 15410900669617225978
13782708 43 9223241736437935430
13944108 23 18337112376050729004
14118638 360 15338847413364728983
14251757 52 18341894108135518936
14251764 18 18408322190545388933
14347424 109 18409444774531867562
14537116 161 17560801043801115848
14565420 104 17967527978574774586
14849402 71 18335140942637094173
14933364 13 18342455937455884395
15131766 46 18057032735039554644
15183329 4 17060346231426473178
15198563 99 15267076821688754137
15461852 350 17561074823039905479
15554971 5 18342168973653433191
1577012 14 18343298193416807263
15840311 113 18261115162032860964
16994733 274 18408318904447385377
1754908 1 16226050007401241233
17686467 74 18262235638635477545
19301679 30 11026062565664540658
2026 5 9727371116319424357
20771845 171 17418103096333088190
21057603 40 15554460586640968628
21130935 74 18260830401675993291
21521239 73 11312058746751532996
22149856 69 15719668745711635869
22224240 67 17530683208671781483
23576562 1 16414339251954677153
24771293 8 17968656137512829076
249057 25 17917439670652733234
3418910 222 18060146436390571449
3711267 37 18272942630731976977
4073 2 18334297595759733923
4093350 32 18343023294204072382
4173938 188 17677057945409955299
4197921 191 18272654527944916857
444735 82 18409451388106608133
45270241 37 18342183249729411542
4625314 4 18412827958446045975
5265222 85 18200592609492736791
54076057 255 18273492394634185040
5758199 1 18186519917139374867
6328613 192 18411419535721788833
636775 72 18341614756218559065
6438161 24 10303817566270209540
9962374 69 14201695199534926707

> <PUBCHEM_SHAPE_MULTIPOLES>
583.59
32.3
2.87
1.08
33.23
1.56
0.02
18.86
-0.71
-5.15
-0.16
-1.51
0.1
-1.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1266.893

> <PUBCHEM_SHAPE_VOLUME>
319.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$