70192762
  -OEChem-04192411393D

 36 38  0     0  0  0  0  0  0999 V2000
    2.0356   -0.1257   -2.5890 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663   -2.5748    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801   -0.5592    0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741    2.1077    0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    2.7425    0.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    4.3639    0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.4195    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    0.8213    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    1.4476    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -0.9309    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886   -0.1084    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -1.2653    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564    1.0846    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518   -0.2562    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    3.0021    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -0.5956   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083   -0.5146    1.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -1.4891   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -1.4081    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -1.8954    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -3.5456    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246   -0.7205   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -1.6864    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195    1.8615    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -0.1454    2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -1.8786   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -1.7246    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -2.5911    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    5.0754    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    4.6110    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -3.5001   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -3.4735    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -4.5312    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746   -0.9666   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -1.5377   -1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    0.2088   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70192762

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
6
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
12 0.08
13 -0.15
14 0.08
15 0.72
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.36
30 0.4
4 -0.62
5 -0.62
6 -0.9
8 0.31
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
4 4 5 6 15 cation
6 11 16 17 18 19 20 rings
6 4 5 7 8 9 15 rings
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042F0E7A00000002

> <PUBCHEM_MMFF94_ENERGY>
93.2909

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17979891850060257418
10967382 1 18338516442737559473
11578080 2 17532348955781862164
11582403 64 16040768863436825208
12236239 1 17677056733485663986
12363563 72 18412827962603232845
12553582 1 18339094734240640234
12788726 201 18262809454038759802
13083527 12 17763438996474222698
13140716 1 18338519771812292675
14022347 108 18267609955764460839
14115302 16 18113059341442085639
14178342 30 17985555446463769089
14223421 5 17833554870289197059
14790565 3 18051430469170805289
14863182 85 16893153677463892079
15848700 24 18343860013503679223
16752209 62 18261950730930345331
16945 1 18338520742020960753
17349148 13 17988646328595453815
1813 80 18272376356040643213
20028762 73 18201720695891458519
20369508 70 18335977657688823375
20510252 161 18126563419085299696
20600515 1 18343019982203888904
20645477 70 18196089065646310039
20905425 154 17908430499432762220
21197605 99 14012828105339367674
21421861 104 17832708254847103979
23184049 29 18337952401878470578
232386 152 18408887321783209206
23366157 5 17971752426385963805
23402539 116 18270952441295931903
23419403 2 17248876299608088996
23557571 272 18200882777619624844
23559900 14 18269270321369735480
2748010 2 18049165759190661003
3084891 72 18194117413363734531
3091708 16 9354786212215752920
314173 41 18409453621505309330
335352 9 18410854331438103501
34934 24 18339078323486840460
350125 39 16825881660372608817
5902787 121 18410576231567260994
7364860 26 18197500838133801936
74978 22 18337957916859195139
77492 1 17460893795399674496
81228 2 18128554677186549944
9709674 26 18194962074739088035

> <PUBCHEM_SHAPE_MULTIPOLES>
427.94
7.33
3.75
1.31
2.28
2.62
0.78
-5.25
0.6
0.7
-0.53
-1.32
-0.3
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.389

> <PUBCHEM_SHAPE_VOLUME>
235.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$