5283144
  -OEChem-04262403493D

 58 57  0     1  0  0  0  0  0999 V2000
    2.6223   -2.0346    2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718   -2.0050   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663   -0.9744    1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9328   -0.4189   -0.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474   -1.8062    0.7506 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2544   -1.1264   -0.0790 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6341   -3.1427    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.1733    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    2.3400    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    2.6208   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   -3.0048   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    1.0424   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    2.1020    1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -2.7467   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    2.7643    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -2.8279   -1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -1.8536   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.9450   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    2.2011   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    3.2887    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    3.3300   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -1.8205    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    2.9501   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -0.9958    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -1.1142    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -0.9307   -1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555   -3.6108    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   -3.8572    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350   -0.0512    1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    0.7201    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    3.1734    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5664    1.4523    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    1.8024   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    3.5362   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -3.0558   -2.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462    0.9174   -0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    1.8733    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    1.2059    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -2.3653    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -3.7601   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129    1.8742    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    3.6216    0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7675   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739   -2.2065   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -0.8318   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971   -2.6193    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   -1.5855   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657    2.5379   -1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    1.2880   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    2.4912   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    4.2087    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    4.2878   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312   -1.3897    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -2.8392    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867    2.0955   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5223    3.8546   -1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918    3.0434   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591   -0.4417    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 46  1  0  0  0  0
  2  6  1  0  0  0  0
  2 47  1  0  0  0  0
  3 24  1  0  0  0  0
  3 58  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  2  0  0  0  0
 11 35  1  0  0  0  0
 12 18  2  0  0  0  0
 12 36  1  0  0  0  0
 13 20  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 23  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283144

> <PUBCHEM_CONFORMER_RMSD>
1.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
11 -0.29
12 -0.29
13 0.14
14 0.14
16 -0.29
18 -0.29
19 0.28
2 -0.68
20 -0.29
21 -0.29
22 0.06
24 0.66
3 -0.65
35 0.15
36 0.15
4 -0.57
43 0.15
46 0.4
47 0.4
48 0.15
5 0.28
51 0.15
52 0.15
58 0.5
6 0.28
7 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 24 anion
4 14 16 17 22 hydrophobe
5 9 10 13 15 20 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509D4800000001

> <PUBCHEM_MMFF94_ENERGY>
18.0228

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
12038231 1 16754942260953662613
12978246 48 18409727391268284933
13122387 1 17908424653945414021
14117953 113 17400914198526399253
14251764 38 18265049133538878639
14363568 33 18122634018236582473
15322687 12 18196087961507620019
17093844 170 18052535770809622072
19930381 70 14159741725967847980
21585483 110 18338512045413812981
3014063 31 18340487888476810016
3052486 1 18268158548201667190
338550 245 18408044026134304380
373842 8 18266449911158044842
445580 102 18411702093156917207
445580 8 18272934967892654534
6433294 58 18340206396441809277
6437827 68 18410011018651696157

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
9.87
5.76
1.4
7.52
0.91
-0.16
-0.12
0.51
-0.04
0.57
-0.14
0.06
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.729

> <PUBCHEM_SHAPE_VOLUME>
288.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$