8461848
  -OEChem-04192401123D

 41 44  0     0  0  0  0  0  0999 V2000
    0.9845   -0.6198   -2.0330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -1.5516    0.2752 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696    0.0779   -0.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    0.0280    0.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.9156   -0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112   -0.9148   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673    1.2506    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0648   -1.1594   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2129    0.8907    0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    0.0503    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728    1.2228   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   -1.0992    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.0952    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    1.2449    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -1.0768    0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    0.1184    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -0.1818   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -0.1327   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -0.7171    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277    0.5963   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5241   -1.1908    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    1.4645   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6035   -0.3110    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143    0.9998    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0862   -1.8760   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636   -0.4801   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7431    1.8826   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492    1.8176    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5588   -1.7667   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1386   -1.6992    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2877    0.3634    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8165    1.8008    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    2.1343   -0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -2.0210    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    2.1654   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -1.9804    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.4053    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -2.2130    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    2.4904   -0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   -0.6575    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2659    1.6697   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8461848

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
7
9
2
11
4
6
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.14
10 0.1
11 -0.15
12 -0.15
13 0.03
14 -0.15
15 -0.15
16 -0.18
17 0.19
18 0.33
19 0.04
2 -0.08
20 0.23
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.56
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.84
40 0.15
41 0.15
5 -0.57
6 0.37
7 0.37
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 cation
1 5 acceptor
5 2 5 18 19 20 rings
6 10 11 12 13 14 15 rings
6 19 20 21 22 23 24 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00811E1800000001

> <PUBCHEM_MMFF94_ENERGY>
79.2962

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18050567348426173515
10087517 78 18411421666337596521
10299344 5 18342738516001631443
10595046 47 18340487776812785881
106641 1 17418368121526882658
10835480 77 18114746061526071816
11315181 36 18131353012691126481
11524674 6 16056876957823074111
11646440 116 16443069386923064245
11719270 70 17632579327594428886
12091667 2 18412546514213938659
12166972 35 17822013111822460132
12236239 1 18408885131075497146
12516196 113 18060700589501286072
12730499 353 14045747024012349404
13533116 47 18187922838173672978
13914758 101 17458058240273208421
13968360 50 17203614757211111526
14123256 10 17775567541562155277
14170010 4 17603305960159951300
14251764 18 18410575093258288264
14251764 46 17675925395469378875
15183329 4 17894344475585926985
15461852 350 18272375307857652703
15716309 27 18343580733192044239
15849732 13 16660364787746931767
16120349 18 18187363268132653524
18335252 98 18411142450581917699
20157964 124 18408324380899711850
20281389 69 18040434386577345620
21150785 3 18131350825793097859
21315763 28 18408884023274550224
22224240 67 16845569824911747654
23402539 116 18411979157233830957
23559900 14 18261671596531696976
23622692 88 16225769627087153175
3009799 131 16660641860402970909
34797466 226 18272939315137692284
3545911 37 18260267443342724048
3633792 109 17968089781555285443
397830 11 15792877678479298825
4073 2 17749397017986610538
4325135 7 18343019995278610301
4339292 15 16988268890395268727
54039377 194 18268988864919028023
5486654 2 16845574222836893950
59755656 215 16008743585332348802
59755656 520 17531242890034050587
6081469 158 17022897922785361678
8209 1 18408885135338738000

> <PUBCHEM_SHAPE_MULTIPOLES>
483.8
23.93
1.44
0.98
4.17
0.02
0.36
1.7
-1.52
-0.25
-0.05
0.04
-0.19
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1033.516

> <PUBCHEM_SHAPE_VOLUME>
270.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$