34274
  -OEChem-05082413443D

 39 41  0     0  0  0  0  0  0999 V2000
    0.2028    2.1278   -1.3766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8072   -3.5393   -1.0570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -0.3672    0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713    0.5573    1.8394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -1.2922    0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -0.2399    1.5138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -1.0586    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8613    0.2765    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -1.7668   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    1.3635    0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282   -0.4745    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -0.7042    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -1.6157   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -3.0146   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    2.2417   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    1.4792    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642   -2.8624   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -3.5597   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    3.2443   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    2.4818    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4893    3.3643   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    0.9533    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.8932   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    1.5122   -2.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -1.4029    2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -0.1122    3.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891   -1.0963    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -3.5769   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    0.8058    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609   -4.5315   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    0.1976    2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304    3.9403   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    2.5768    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659    4.1453   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5499    1.5826   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9438    1.3881    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    0.3126   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845    1.4313   -2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    2.1051   -2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34274

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
48
54
13
40
29
22
20
52
10
9
36
14
44
12
11
43
30
17
33
49
19
7
47
24
23
27
16
6
26
21
45
42
41
37
35
8
46
51
32
39
50
18
34
15
5
28
3
31
2
4
53
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.09
11 0.31
12 0.44
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.42
23 -0.29
24 -0.3
27 0.15
28 0.15
29 0.15
3 -0.26
30 0.15
31 0.4
32 0.15
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
4 -0.7
5 -0.63
6 -0.47
7 0.09
8 0.28
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 24 hydrophobe
1 4 acceptor
1 6 donor
3 5 6 12 cation
6 10 15 16 19 20 21 rings
6 7 9 13 14 17 18 rings
7 4 5 7 8 9 11 12 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>
3

> <PUBCHEM_CONFORMER_ID>
000085E200000001

> <PUBCHEM_MMFF94_ENERGY>
83.1182

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18200881660342747897
10871710 139 18189063147510949748
10906281 52 18117002083773066329
12035759 4 18189893287221541277
12788726 201 18263353849522823266
12895836 83 18411705370301866824
12895837 130 18189352315360247852
13149001 5 17703491273344373056
13583140 156 16663165084795846843
14022347 108 17906147887572006811
1454969 45 18410296896338987905
14840074 17 18187937170326708117
14955137 171 17111546347878979771
15163728 17 18124049935309453256
15475509 35 11020958692702513165
15842332 3 17969482888816269754
17357779 13 17842530080717383319
17492 54 18260816091023713469
17980427 26 17168983383842204154
1813 80 17981317108100927226
18785283 64 17762622785268556779
20600515 1 17548948488415198562
21285901 2 17844817068982120110
21421566 26 18198063779691999918
21641784 216 18337106890300364767
2255824 54 17336173867783749283
22620623 9 18059571442319456334
22907989 373 18337371816878801695
23227448 37 18409730638480007548
23419403 2 16987718072453080360
23559900 14 17327737297936825917
238 59 17113506253389031645
266924 78 17481167603835328209
3057174 1 17984694524474654295
312425 83 18194429830055194228
340366 18 18193554459627607546
3729539 64 17695371187000620278
458136 41 17984703307951507249
57035037 87 15502381166724964197
57527293 21 18117014203769011913
6287921 2 17834400016531508189
633830 44 17603874382160229274
7288768 16 16299251140924629664
7808743 9 18409730647386550488
81228 2 18050250865487882523
9925002 15 18336550533586167541

> <PUBCHEM_SHAPE_MULTIPOLES>
476.84
8.13
4.87
1.75
12.55
1.06
-0.37
-3.75
3.05
-7.1
2.56
1.25
-0.19
-1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
1009.065

> <PUBCHEM_SHAPE_VOLUME>
266.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$