45380979
  -OEChem-09052306113D

 50 52  0     1  0  0  0  0  0999 V2000
   -5.4020    0.2438    0.1902 S   0  0  1  0  0  0  0  0  0  0  0  0
    6.1439    1.2449   -0.1051 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349   -0.3805    1.1530 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971   -0.5880   -1.0055 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0311    0.3810   -1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -1.2227    0.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120   -4.0881    0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0113    0.6950    1.5381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    2.5724   -0.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.6550    0.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    2.8415   -0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -1.5985    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161   -2.3724   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -2.2723   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    0.9286    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    2.1022   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340    0.3017    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    2.6488   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    0.8484    0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365    2.0220   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5067   -1.9403    0.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6574   -3.3389   -0.3312 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3444    1.9945   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -1.9833    1.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    0.1364    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -3.2876   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8950   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    2.2557   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    0.3057    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383   -1.9911    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5446   -3.3267    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1903   -1.8528   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -1.7026   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -3.1589   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8292    0.1509    1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015    2.6050   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -0.5950    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1456    3.5637   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    0.3619    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    3.5608   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -1.4610   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995   -3.8682   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -2.5124    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -0.9802    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -2.4872    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -4.2993   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -2.6998   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -2.8599   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    2.9463   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -4.9756    0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  1  0  0  0  0
  7 50  1  0  0  0  0
  8 35  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 40  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 23  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45380979

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.23
10 -0.62
11 -0.62
12 -0.08
13 -0.2
14 -0.2
15 -0.01
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.34
20 0.1
21 0.28
22 0.28
23 0.72
25 0.39
27 -0.14
28 0.16
29 1.16
3 -0.34
30 0.1
31 0.1
32 0.1
33 0.1
34 0.1
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.4
49 0.15
5 -0.65
50 0.4
6 -0.36
7 -0.68
8 -0.99
9 -0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 7 acceptor
1 7 donor
1 9 donor
4 9 10 11 23 cation
6 10 11 23 25 27 28 rings
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
02B4757300000001

> <PUBCHEM_MMFF94_ENERGY>
73.4562

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18114758069864404226
11421498 54 17346325856021434856
11488393 25 17844264942568025670
11578080 2 16952237721361802045
11963148 33 18335413569527806314
12107183 9 17838065797574231225
12596602 18 17418097650071878969
13150687 139 17898035623017464596
13402501 40 18261116287398694945
1361 2 18265334095675936801
14863182 85 18338245873205059526
15250474 111 18343016723099170983
17492 89 18338514128214897575
17857418 61 18408882958281143721
17909252 39 17985841328488817422
18681886 176 18336542828584150232
20028762 73 18271526493835096878
21054139 6 18341609368915130631
21197605 99 18267589189619060458
21521721 280 18271528684521846512
23379529 103 17766564547039004926
23522609 53 18120125924576854789
23559900 14 18194956344956965321
25222932 49 18272647982783925895
338550 245 18337674233984204837
3737641 26 18340776953156442467
4280585 95 17761209913070113586
463206 1 18336550537896660081
5309563 4 18410854404183853293
59755656 215 18335139778025035135
9709674 26 18261960626666805753

> <PUBCHEM_SHAPE_MULTIPOLES>
541.3
14.8
4.25
1.12
8.77
2.9
0.05
2.47
-0.38
-1.43
-0.92
0.25
0.6
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1130.624

> <PUBCHEM_SHAPE_VOLUME>
311.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
