60837069
  -OEChem-04262410423D

 35 37  0     0  0  0  0  0  0999 V2000
   -5.5354    2.7364    0.7133 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -1.8770   -1.1831 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100   -0.8467    0.7203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -0.7973    1.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -2.6052    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -2.1842    0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -1.7184    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -0.1850    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.1495    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -0.6040   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -0.8111   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    1.1074    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168    1.1477   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    0.8991    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.0476   -1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784   -0.1448   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    1.7737    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473    1.4575    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303    0.9888   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697    1.8602   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -3.6387    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -2.6209    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -2.8977    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -2.2366   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.3703    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -1.8162   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.6072    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    1.2626    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -0.4085   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977   -0.6422   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573    2.7810    0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    1.4236   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    1.1550   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    2.5507    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117    2.4289   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  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
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  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
M  END
> <PUBCHEM_COMPOUND_CID>
60837069

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.04
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.08
20 0.14
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.87
30 0.15
31 0.15
32 0.15
4 -0.57
5 0.18
6 0.37
7 0.2
8 0.1
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 3 donor
1 4 acceptor
5 2 4 7 9 10 rings
6 8 11 12 13 16 17 rings
6 9 10 14 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03A04CCD00000001

> <PUBCHEM_MMFF94_ENERGY>
49.5245

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 14418408819986826723
10498660 4 18409160034778501808
105312 117 18336271236121128030
12363563 72 11600007686497005690
12390115 104 18261118495001608043
12596602 18 13190345651519193516
12633257 1 15719684233152695473
12788726 201 17345479180433851881
12892183 10 14345787210875126179
13103583 49 11602815757574019711
13544653 18 10231754496101668866
13583140 156 14562797906790994870
13885169 86 18260557752529820285
1420 369 9367344846896703104
14251764 75 18335144193331023816
14840074 17 17967819340212986949
14848178 5 9727340325782456885
14848178 96 18408880746188168528
14931854 50 18201718431562458821
14950920 106 13262394488192645092
15163728 17 17917158182764486613
15183329 4 17274827926091773948
15188451 53 11530770323021159537
15342168 16 18336826382266295047
15575132 122 18338231541095209501
16994733 274 16952218012785659319
17780758 139 11098122379778411798
17834072 32 18335140912165413456
17870717 6 15482952752906242181
1813 80 10303809934118781555
18608769 82 18266463290113118851
193927 3 11527950092490472874
19784866 34 18334574616369490139
20403669 9 10519988183556939188
20621476 91 9655299173274769572
21401589 2 17894633660334895825
22122407 14 17976832986783254121
22393880 68 17489303152910912598
23402655 69 18343302591674256198
23559900 14 15338539605373801923
270888 7 18407760317742912193
2838139 119 18340483378766359036
312425 54 12468905468988377445
314194 84 10231743526802414158
3472631 163 18272089357999740797
351380 3 10952053368140416972
38570 142 18339655433715406039
4028521 119 18413105091136538306
474 4 18336539413836788339
5104073 3 17894630348825888402
56633871 153 8069762835544940921
57724786 102 18113618959022695834
5924683 9 10881397634712186279
59682541 52 17417537891310508470
633830 44 18411697647449443735
7288768 16 18040440979636715883
76465 3 9583509919802809427
7808743 9 18187927326187279648
7970288 3 10087637091728151924

> <PUBCHEM_SHAPE_MULTIPOLES>
407.35
14.31
2.74
1.28
8.32
0.08
0.26
-12.93
3.28
-0.98
-0.48
-0.91
0.11
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.856

> <PUBCHEM_SHAPE_VOLUME>
232

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$