2415319
  -OEChem-05062401273D

 34 37  0     0  0  0  0  0  0999 V2000
    3.6936   -1.0463    1.0643 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -0.0951   -1.7182 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    1.5823    1.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    3.0465    0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036   -2.9195    0.7705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963   -2.4116   -0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989    1.8127   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.4805   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    2.4414   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    1.6742    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    0.4220    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707   -0.7297   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919   -1.6603    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -1.1583   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6034   -3.2049    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -0.0388   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4680    0.9245    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -0.9935   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    0.9331    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -0.9849   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -0.0216    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    1.9472    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    1.7585   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879    2.4135   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    2.2829   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    3.5203   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119    2.2218    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281    1.5150    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -4.2051    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -1.7530   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    1.6783    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154   -1.7280   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447   -0.0150    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    2.2953    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 22  1  0  0  0  0
  3 34  1  0  0  0  0
  4 22  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2415319

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
18
34
31
30
27
38
35
26
16
40
28
19
25
32
22
41
5
29
42
14
17
11
15
9
20
10
36
12
21
3
4
33
37
8
23
2
13
24
6
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 0.18
11 -0.14
13 0.3
14 0.41
15 0.47
16 0.1
17 0.09
18 -0.15
19 -0.15
2 -0.2
20 -0.15
21 -0.15
22 0.63
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.57
5 -0.57
6 -0.62
7 0.18
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 6 acceptor
3 3 4 22 anion
3 5 6 15 cation
5 1 8 11 12 13 rings
5 7 8 9 10 11 rings
6 16 17 18 19 20 21 rings
6 5 6 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0024DAD700000001

> <PUBCHEM_MMFF94_ENERGY>
70.2995

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.994

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18334572481754685667
1100329 8 17978512262601907589
11370993 70 18186799205708609075
11578080 2 17605557630681623829
12363563 72 15502382201152634495
12390115 104 17829339321634556764
12633257 1 17899697855988954601
13009979 54 18056758724552149810
13140716 1 18263919007300314170
13224815 77 18202282494080617157
14178342 30 18050840031721043000
14223421 5 18267587901302412471
14341114 328 18343587360653649059
14787075 74 18196650920277913839
14844126 61 15951866639123306050
14955137 171 18264205817037895650
17492 54 18266738176393362229
17492 89 18265614290974394155
20715895 44 17978221657147789565
20739085 24 18186801345013649316
21421861 104 18264780861175688913
21524375 3 18343584079230050246
21756936 100 18199466743955499908
23559900 14 18123748656417453487
2637199 183 18340218457157986454
34934 24 18272089379785748269
350125 39 18410856521507375412
3797600 57 18060423507959413065
392239 28 18196380436027451427
44154327 71 18413112774859365605
474 4 18335702770954581030
5312544 6 18335140954967477940
59755656 520 18264209287207434116
6287921 2 18200879456956225854
633830 44 18343309175210424511
7097593 13 17905892478946493731

> <PUBCHEM_SHAPE_MULTIPOLES>
438.75
7.96
3.21
1.24
3.13
0.73
-0.12
-1.73
1.5
-1.76
0.28
0.23
-0.13
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.951

> <PUBCHEM_SHAPE_VOLUME>
241.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$