1116759
  -OEChem-05042411173D

 34 37  0     0  0  0  0  0  0999 V2000
    5.4125    1.9267   -0.9472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7972   -3.2068   -0.1591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.9161    0.2239 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038    0.6565    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -0.3317    1.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -0.0408   -1.1976 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    2.3847    0.4151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012    2.8700    0.4397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486   -0.4925    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.0639   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9234   -0.3061   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    0.1625   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1134   -0.7763    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1221   -0.4050   -1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972   -0.8714    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3037   -0.6892   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.0790    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    1.0891    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.8243    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    0.3470   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -1.2193    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -0.6657   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -2.2319    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219   -1.9552   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.3993    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -0.4310    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -0.1768   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1058   -0.9172    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1378   -0.2652   -2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2296   -1.0912    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2396   -0.7692   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -1.4678    0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179   -0.4529   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -3.2318    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1116759

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.01
11 0.23
12 0.41
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.05
18 0.43
19 0.53
2 -0.18
20 0.18
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 0.27
28 0.15
29 0.15
3 -0.29
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.28
5 0.03
6 -0.57
7 -0.34
8 -0.34
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 donor
3 5 6 10 cation
5 4 7 8 18 19 rings
5 5 6 9 10 11 rings
6 17 20 21 22 23 24 rings
6 9 11 13 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
00110A5700000001

> <PUBCHEM_MMFF94_ENERGY>
42.6388

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.555

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18202006533599178631
10319926 262 14764349362083143701
10673678 19 17315372559722960436
10753850 27 18411696556917660058
117089 54 17982177721465080918
12107183 9 18128265493445676697
12236239 1 17560803277484393473
12516196 113 18272368680839263168
12592606 108 18343861135323911679
12760667 363 18413107239010407633
13402501 40 18186242835597989403
13533116 47 18343581875695809584
13540713 5 18268731436873474192
13673619 4 18259984846899722460
13685833 64 18409730664133454915
13782708 43 18187076274281099367
13914758 101 18201999907593801537
13955234 65 18199183082693431536
14251764 18 17704072927600656365
14565420 104 17057785581269544256
14931854 50 17750239119213217826
15183329 4 17749104457382582977
15188451 53 17131827651485984289
15352257 5 18187367679333286875
15519825 34 14979088376760329821
15537594 2 18343301508894170078
17134984 74 17530965782933377370
20028762 73 17917707994076112718
20567600 75 18113612400802833541
21033650 10 16009308678274413196
21267235 1 18341055125693822598
21365058 113 17603873321003075629
21682296 61 18409731755772709119
22061861 79 18259980487987711311
221357 26 18334009484445951744
2215653 11 18259980492293279963
22956985 138 17128757690942625854
2297311 6 17095240333384588701
2303208 19 17822014246357730227
23081809 10 18273502273201292513
23522609 53 18055665942716893513
23559900 14 18261672696570780401
23569943 247 18340767049168411651
25269216 80 14707510108728104227
270888 7 8718528520626198266
2748736 6 8286198340280577214
3004659 81 18113616760078639554
3014965 18 18410290320079179213
314194 84 18341896303116781010
3411729 13 15768633460583332984
345986 75 17988638554087262560
3472631 163 11530774690796976682
34797466 226 16878229756768105149
351380 3 18202562882150929767
406291 66 18267583508195408102
4073 2 18193838381996614265
439807 62 18261112937187014718
46194498 28 17530682151846193484
465052 167 18343586239630242286
5104073 3 18059855013773399744
531348 171 18343294865518734037
54039377 194 18341897326000168494
5718773 13 18265612083820120354
7970288 3 18342171121032106062

> <PUBCHEM_SHAPE_MULTIPOLES>
475.7
22.11
2.69
1.05
17.64
0.17
0.13
-14.43
2.91
-6.4
-0.23
1.43
-0.08
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1024.297

> <PUBCHEM_SHAPE_VOLUME>
266.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$