65628
  -OEChem-06282408403D

 44 45  0     0  0  0  0  0  0999 V2000
   -3.1372   -3.5456    0.8020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.5757   -1.3712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9777   -2.9319   -0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -1.4857    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    1.7918    0.7557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -0.6136   -0.1288 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.6500   -1.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857    1.2944    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    1.3798   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    0.5857   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    1.7398   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849    0.0308    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -0.0621   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    0.7050   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585    1.4005    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    0.7497    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521   -1.1024    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -0.7794   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    2.6058    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -0.7032   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -2.1391    1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    0.5673   -2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1539   -1.7131   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    2.7321   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.8056   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.6260   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.6718    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    1.0453   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667    1.9616    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.8505    2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109   -0.2805    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2644   -1.5614    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.4143   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8944   -1.3115   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.6414    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6150    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    2.1687    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.6823   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   -1.0721   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.5111    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -1.7532    2.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    0.4191   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    1.1456   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250   -3.5897   -0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 44  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65628

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
32
25
49
16
4
39
3
45
34
37
1
27
41
35
44
30
21
6
38
51
20
52
31
14
22
29
23
12
9
53
17
36
47
15
10
26
40
50
8
42
11
7
33
28
46
43
19
5
13
18
48
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 0.23
11 0.18
12 0.1
13 -0.15
15 -0.15
16 -0.15
17 0.37
18 0.37
19 0.26
2 -0.29
20 0.06
21 0.29
22 0.29
23 0.66
26 0.15
29 0.15
3 -0.65
30 0.15
4 -0.57
44 0.5
5 0.05
6 -0.84
7 -0.57
8 -0.15
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 6 cation
3 3 4 23 anion
3 5 7 9 cation
5 5 7 8 9 10 rings
6 8 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001005C00000002

> <PUBCHEM_MMFF94_ENERGY>
50.6616

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 12757143559513120286
11796584 16 18187358827183701874
12553582 1 17489324008744665844
12596602 18 14764339432267059030
12633257 1 15554445193757130050
12839892 36 16487253257653721332
13583140 156 18198337549270749037
13782708 43 18337955709747496183
14251751 18 18187085087543662218
14848178 5 18410012118189554874
14910302 57 18188767396268818091
15183329 4 17604139329279858412
15475509 35 18126017201992511803
17349148 13 16773797030139503541
17857418 61 17846772997167189764
18222031 100 17346880035957949820
193927 3 18340780260471352942
21033650 10 16660359255713244124
21065201 7 17894905286909612681
22393880 68 17749103404931141570
23366157 5 17629192990294053936
23379529 103 16881342581861527067
23503953 91 15410353142474782529
23557571 272 17969498380910992357
23559900 14 18334007315698736636
3009799 131 17845919737431710469
312425 83 17531530996054663972
314194 84 18202283623984148190
44062 13 18040154032719065411
4990 188 17313099795735714828
5104073 3 17917162678999348552
59755656 520 18260552170090232505
633830 44 15430323567732679540
9841814 1 17632025251212245736

> <PUBCHEM_SHAPE_MULTIPOLES>
450.39
12.26
3.07
1.81
8.72
2.45
-0.11
6.65
3.45
0.63
-0.9
-1.82
-0.5
2.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.553

> <PUBCHEM_SHAPE_VOLUME>
265.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
