60192339
  -OEChem-05092403423D

 72 77  0     1  0  0  0  0  0999 V2000
   -1.9413   -4.3994   -1.2903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    6.7565   -2.3290 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    3.0856    3.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760   -5.7176   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -4.1112   -2.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978    1.2705    0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4423   -0.7417   -1.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    1.1835    1.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -3.2399   -0.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573    1.3733    0.7893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972    3.2560    0.8301 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -1.0216    0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -2.4971    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -0.9927   -1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -0.2888    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -0.2961    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    0.9745    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    1.8361    1.4857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3552   -3.3044    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392   -1.8451   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -0.6485   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    0.4075    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    2.0757    2.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    1.8692    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404   -1.7470   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    0.4047   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627   -3.9653   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918   -1.7631   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305   -0.7036   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -3.0239   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -4.5638    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    4.1505    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2565   -2.6811    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020   -4.2213    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3514   -3.2798    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    5.5188    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    3.6626   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    0.3748   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    6.3992   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805    4.5430   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128    5.9112   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -2.5432    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -3.0035    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -1.3632   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.0380   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -0.6498    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.5063    2.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.7899    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397   -2.9174    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -4.3423    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -1.8386   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747   -1.4124   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238    2.2620    1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529    2.4318    3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031    1.1711    3.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -2.5817   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    1.2659    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -2.6157   -1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    3.6934    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    3.2262    4.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1565   -2.5427   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -5.2985    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952   -1.9472   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -4.6869    2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1642   -3.0126    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972    5.9118    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    2.6101   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2630    0.1739   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    0.4831    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    1.2948   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    7.4645   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    4.1638   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 41  1  0  0  0  0
  3 23  1  0  0  0  0
  3 60  1  0  0  0  0
  6 24  2  0  0  0  0
  7 29  1  0  0  0  0
  7 38  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 53  1  0  0  0  0
 11 24  1  0  0  0  0
 11 32  1  0  0  0  0
 11 59  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 28  2  0  0  0  0
 25 56  1  0  0  0  0
 26 29  2  0  0  0  0
 26 57  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 30 33  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  2  0  0  0  0
 31 62  1  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 39  1  0  0  0  0
 36 66  1  0  0  0  0
 37 40  2  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 41  2  0  0  0  0
 39 71  1  0  0  0  0
 40 41  1  0  0  0  0
 40 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60192339

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 1.45
10 0.03
11 -0.55
12 0.18
15 0.3
16 -0.18
17 -0.33
18 0.48
19 0.36
2 -0.19
20 0.36
22 -0.15
23 0.28
24 0.69
25 -0.15
26 -0.15
27 -0.01
28 -0.15
29 0.08
3 -0.68
30 -0.15
31 -0.15
32 0.12
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.28
39 -0.15
4 -0.65
40 -0.15
41 0.19
5 -0.65
53 0.27
56 0.15
57 0.15
58 0.15
59 0.37
6 -0.57
60 0.4
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.36
71 0.15
72 0.15
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 11 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 10 16 17 21 22 rings
6 21 22 25 26 28 29 rings
6 27 30 31 33 34 35 rings
6 32 36 37 39 40 41 rings
6 8 12 15 16 17 18 rings
6 9 12 13 14 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0396765300000001

> <PUBCHEM_MMFF94_ENERGY>
108.2229

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.318

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 17113828947309890887
10258939 38 18124296462864881424
10290309 65 17979930310447426249
10985338 1 17101697550009492241
11297750 10 18271525416109600840
11991303 11 18264498282418737278
12422481 6 17559684029749156899
12788726 201 18335980947840202498
13690498 29 18341339976393391782
14675019 173 18192723456359168371
15081414 286 17906733961575991363
15198563 99 18409736191883043917
15484559 13 17621866600625002054
15664458 14 18127976296328672813
15705408 1 17552912241414046254
15775530 1 17915155005517190224
16087824 20 18340778091787279379
16993438 75 18336551504137694801
19319366 153 17548681998695239749
20721686 124 17324075936932045273
22440779 20 18338794614836914943
24180151 248 18123476239785999496
25223398 141 18336265647867542084
3103668 31 18410293610118956701
4058900 60 17762619491055313317
44802255 64 18192450593087155524
463206 1 16175949287187082009
504843 32 18265617572096721500
9961470 85 17838043816095633850

> <PUBCHEM_SHAPE_MULTIPOLES>
791.07
12.84
10.89
2.12
22.42
18.32
0.69
-9.86
-3.55
-21.87
-5.36
-0.53
0.91
4.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1721.343

> <PUBCHEM_SHAPE_VOLUME>
436.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$