25284265
  -OEChem-04202401593D

 37 39  0     0  0  0  0  0  0999 V2000
   -4.2668    3.7027   -0.0028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -0.4180   -2.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4201   -2.1641    0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    0.8451    0.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -0.9228    0.2895 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279    0.5218    0.2748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -0.8526    0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -0.4601    1.6474 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    0.5766   -1.6649 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.8717   -1.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -1.4600    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056    0.0417   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1926   -0.0050    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617   -0.4414   -0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.3354    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -0.9013    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -0.1328    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677   -0.8031    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908    0.7241    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129    1.2605    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595   -0.0801    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    1.9834    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5280    1.3132    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -2.8638   -0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -2.1040   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -2.0477    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -1.3038    2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286   -1.8643    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    0.1519    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    1.7912    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    0.3829    2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    1.8405    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162   -0.5954    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4645    1.8635    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -3.9366   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -2.6237   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -2.6197   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25284265

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
59
64
36
52
57
15
72
28
68
76
21
40
58
30
81
38
65
39
43
71
16
73
9
8
48
60
75
13
22
41
17
23
49
77
50
42
19
7
10
80
44
54
12
78
56
69
2
31
20
29
18
34
55
70
74
67
46
27
24
63
26
33
51
79
37
4
6
61
66
53
62
25
32
3
47
35
14
45
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.42
11 0.36
12 0.14
13 -0.03
14 0.72
15 0.57
16 0.45
17 0.12
18 0.08
19 0.26
2 -0.57
20 -0.15
21 -0.15
22 0.18
23 -0.15
24 0.28
27 0.06
28 0.37
3 -0.36
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.42
6 0.31
7 -0.55
8 -0.58
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
5 6 9 10 12 13 rings
6 17 18 20 21 22 23 rings
6 5 8 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0181CEA900000001

> <PUBCHEM_MMFF94_ENERGY>
70.3751

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.658

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18334293167220936821
10411042 1 18051128388127535099
10498660 4 18200035040547352776
10595046 47 18333450958293027674
10912923 1 17967246498801630938
11056379 131 18341052999484888855
11089746 13 18113899403312769956
12107183 9 17611737916848125987
12236239 1 18040433313183544842
12390115 104 17986682472359250041
12596602 18 17167866357295440969
12616971 3 17312825978326750039
12633257 1 15719402745364962026
12730499 353 17060341833907723134
12969540 114 16988553576899538845
13073987 5 18261957345432981163
14341114 328 18040153998290352560
14739800 52 18337658776930027072
14747281 78 16412408277740138449
15188451 53 12757732953754379929
16988056 13 15525164812663353157
17844677 252 18272934963623873009
17980427 23 18040159538861507511
19377110 9 17967260793048696281
19489759 90 18408886247930492035
20511986 3 17968082102317361913
20645477 70 16271930350694098407
21033648 29 17060328605065281105
21033650 10 18192457219272127029
21315763 129 18340484560267844664
22061861 79 16702025244584029164
221357 26 15339120113237613720
23402539 116 18408320016405921823
23557571 272 18202290182240973165
23559900 14 17983576303764036623
2916195 48 18271802458442366456
300161 21 18113894949210261347
341906 21 18410853226787678001
34797466 226 17846785130207441477
441001 317 18411702063087001185
5104073 3 17969225542796782745
542803 24 18113902658275611539
67856867 119 18115310106437834053
7808743 9 18410573942629423097
9849439 229 17834680392756739889

> <PUBCHEM_SHAPE_MULTIPOLES>
448.28
15.94
2.47
1.26
7.47
0.95
-0.23
4.77
0.68
-5.83
-0.27
1.99
-0.17
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.386

> <PUBCHEM_SHAPE_VOLUME>
249

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$