4993
  -OEChem-05062403273D

 30 31  0     0  0  0  0  0  0999 V2000
    5.3314    0.1055    0.0311 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -0.9466    0.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    1.4132   -0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    2.5708   -0.4429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    0.2531    0.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251    0.2127    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.9236    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -2.2366    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    0.1877    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    1.3636   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -0.0688   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.4194    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -3.0276   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.2393    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -0.0940   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.3943    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    0.1376    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -2.1290    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -2.8320    1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -0.2439   -2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    0.6208    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -3.2104   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -3.9990   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134   -2.5113   -1.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -0.2938   -2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565    0.5763    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    2.7167   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    3.3900   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280   -0.6038    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    1.1196   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4993

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.41
11 -0.15
12 -0.15
14 0.72
15 -0.15
16 -0.15
17 0.18
2 -0.62
20 0.15
21 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.4
3 -0.62
30 0.4
4 -0.9
5 -0.9
7 0.17
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
17

> <PUBCHEM_CONFORMER_ID>
0000138100000001

> <PUBCHEM_MMFF94_ENERGY>
59.1645

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409169904982639037
116883 192 17767961300927280303
12119455 92 17418091022847397190
12236239 1 17385443219752031560
124424 183 17917994984201598818
12500047 106 18341327864385332190
13140716 1 18264779938142829033
13538477 17 17749390420294195194
13581323 91 18333445435276132888
14115302 16 18410019861936084964
14614273 12 18116148875069941573
14993402 34 18113899368436196933
15042514 8 18335707207993973203
15207287 21 17918277549667668230
15279308 132 18343584048928045186
15309172 13 18409738348046251443
15375358 24 17917994997017902882
15669948 3 18262799687209243006
15775835 57 18409728443561704930
16945 1 18113336418698929993
18175812 5 17988359377250422204
18186145 218 18059580148128461913
200 152 15502373434871350824
20028762 73 18056486277956164335
20279233 1 17988932184280317046
20510252 161 18341613659593033056
20600515 1 18340496646057947876
20645476 183 17458345268653227899
20645477 56 18410854391230119792
20645477 70 16988572252060764598
21501502 16 18050851014078843763
23175994 123 17346324799617936736
23402539 116 18412819200822489541
23419403 2 16542359891495745829
23526113 38 17774730753511448918
23557571 272 18197505240965474896
23559900 14 18342461444125989526
2748010 2 18265342715944312231
350125 39 17760655767625153505
366044 4 18411699885322414699
4072396 5 18187912942637139689
43471831 8 18262235500152578203
465052 167 17751663154554240603
474 4 14188706672564840194
69090 78 18272366490237156582
7364860 26 17909827639620648479
77492 1 17385443228305003912
81228 2 18051958514066735227

> <PUBCHEM_SHAPE_MULTIPOLES>
331.8
7.41
2.13
1.02
3.59
1.19
-0.03
-1.31
-0.25
-1.51
0.35
0.68
0.05
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.956

> <PUBCHEM_SHAPE_VOLUME>
187

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$