11430354
  -OEChem-04182423513D

 40 41  0     0  0  0  0  0  0999 V2000
   -2.5815    4.1053    0.2065 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -3.7882    0.3385 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -2.2603    0.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    2.0562    0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164   -0.4116   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -4.4996   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -3.6526   -0.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -4.4733    1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9514   -1.5969   -0.0524 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9108   -2.3912   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    2.1887   -0.1484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    0.5253   -0.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    1.5813   -0.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087   -1.4288   -0.0986 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2704   -0.1554   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    0.2183   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -1.5409   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.8557   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    1.6343    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6842    2.5946    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925    1.3997   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    4.0596    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560   -0.7444   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.1021   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    2.4836    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -0.1093   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480    2.2721    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576    0.9758    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -1.4969   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -2.0762   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    4.2895    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    4.6515   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    4.3258   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391    2.5265   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020   -1.7964   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -0.7472   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379    3.1071    0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    0.8490    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -5.4646   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488   -4.4419   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  2  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 21  1  0  0  0  0
 13 34  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 37  1  0  0  0  0
 28 38  1  0  0  0  0
M  CHG  2   9  -1  14   1
M  END
> <PUBCHEM_COMPOUND_CID>
11430354

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.52
11 -0.66
12 -0.49
13 -0.46
14 0.91
15 -0.12
16 0.03
17 0.42
18 0.65
19 0.56
2 1.51
20 0.39
21 0.1
22 0.06
23 0.5
24 -0.15
25 0.18
26 0.13
27 -0.15
28 -0.15
3 -0.55
34 0.4
35 0.06
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.57
40 0.5
5 -0.57
6 -0.77
7 -0.77
8 -0.7
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 11 acceptor
1 13 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
3 11 12 18 cation
4 2 6 7 8 anion
6 11 15 16 18 19 20 rings
6 21 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00AE69D200000001

> <PUBCHEM_MMFF94_ENERGY>
49.5528

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.177

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17476326853923909448
10616163 171 18411702067540198095
1100329 8 18411133676042391866
11578080 2 16953087618201815871
12107183 9 17333094122713877073
12553582 1 17474103198598410399
12788726 201 17397817364509045392
12839892 36 18338219527432684136
13140716 1 18337961189676892249
13583140 156 18338226051725767301
138480 1 17978792302964790638
14178342 30 18267571442798064152
144659 178 18048037668434188765
14466204 15 18410570644284054184
14790565 3 18410017611674623396
15196674 1 18412263956046178365
15320467 1 18411701018940222415
17492 89 18412827971267117957
18681886 176 18411414029906388864
19591789 44 18411417357899147644
20028762 73 18343580772126896718
20567600 347 18260267455837671418
21065198 57 18339926991945491861
21197605 99 18197503037152042639
21421861 104 17539695703526071152
21673915 165 18411701023509574405
21796203 349 17257973323292518331
22393880 68 18340775827437090006
23558518 356 18194112152477229030
23559900 14 18340198605614039393
338550 245 18336829796396069668
350125 39 18411702123074508388
4214541 1 18411983538043119469
463206 1 17975707086195915795
5104073 3 18344144791189519464
5486654 2 18194968675729288861
59755656 215 18337108952164696181
6433294 58 18266459798177677543
7097593 13 18193559952510652741
9709674 26 18411426085631298309

> <PUBCHEM_SHAPE_MULTIPOLES>
515.07
11.47
6.04
0.74
5.82
3.85
0.11
-2.26
0.08
-1.88
0.89
-0.19
0.44
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1072.684

> <PUBCHEM_SHAPE_VOLUME>
295

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$