54692894
  -OEChem-05062409253D

 44 45  0     1  0  0  0  0  0999 V2000
    0.7006    2.7689   -2.6766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    4.4814   -0.6839 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    2.0727    1.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741   -1.6913   -2.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -3.7432   -1.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -0.8794    2.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962    1.6203    2.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.7221   -1.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.2072    0.4219 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -2.5996    0.7576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -0.1884   -0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5067    0.5052   -0.5317 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3044    1.9753   -0.1164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7137   -1.6592   -1.1651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7000   -0.0146    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -2.3809   -1.0932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6250   -2.3395    0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -1.0062    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    2.8138   -1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284    2.6476    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    1.2799    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.7659    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101   -1.4666    1.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1212   -0.5011    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913    0.3300   -1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303    0.4564   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286   -2.2098   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -1.9387   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357   -3.1017    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838   -2.6256    0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -0.2819    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    2.4605   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    3.6813    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.6132   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    2.1422    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341   -1.2275   -3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -4.1840   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -0.0419    2.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -1.8460    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    0.3462    2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -0.9942    2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984   -0.0920    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -3.2805    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -3.0780    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 36  1  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  1  0  0  0  0
  6 38  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 31  1  0  0  0  0
 10 23  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54692894

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
9
10
3
4
6
7
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 -0.99
11 0.14
12 0.3
13 0.28
14 0.28
15 -0.12
16 0.28
17 0.14
18 -0.06
19 0.58
2 -0.29
21 0.71
22 0.57
23 0.33
3 -0.43
31 0.37
36 0.4
37 0.4
38 0.45
4 -0.68
43 0.36
44 0.36
5 -0.68
6 -0.53
7 -0.57
8 -0.57
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 cation
1 10 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 11 14 15 16 17 18 rings
6 3 11 12 13 15 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
10

> <PUBCHEM_CONFORMER_ID>
03428C1E00000001

> <PUBCHEM_MMFF94_ENERGY>
59.5279

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.926

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17911485956469137409
12156800 1 8998593166935520246
12553582 1 18335704974616163002
12633257 1 17418089893355979570
12716301 132 17035038523113368681
12788726 201 17827605142056051610
13004483 165 18264188288416179915
133893 2 17756693496758515838
13583140 156 17754758326962322747
13681431 1 17970335126075316396
13931106 250 18120066430519733756
14817 1 10214412100970121359
15852999 172 17254273428178767420
16945 1 18202292385221579275
1813 80 18334855077849878786
19765921 60 16971116744217465061
19930374 2 18122632643303546377
20600515 1 18055606624849169822
21304303 282 16159843893728692396
21421861 104 18051700133266143651
21731516 1 18334858329171822442
229495 10 17969789785783208109
23419403 2 17051553501405998613
23598288 3 18117275844608133378
23728640 28 17542471995860857034
25222932 49 16966657056732122587
2748010 2 17039823580944126513
394222 165 17691444053330022385
5845 1 10729761713655758480
6992083 37 18341896298610921083
81228 2 18200016374803970638
90316 7 18263934253964443864
9981440 41 17259593978088914656

> <PUBCHEM_SHAPE_MULTIPOLES>
452.47
5.01
4.76
2.23
0.34
2.71
-0.38
-5.27
1.96
2.92
-0.97
-0.61
0.21
-2.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.405

> <PUBCHEM_SHAPE_VOLUME>
260.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$