69749485
  -OEChem-04262418383D

 35 37  0     0  0  0  0  0  0999 V2000
    4.1531   -2.7736   -0.0457 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    2.5456    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    2.2130    0.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742   -1.3070    0.8121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389    0.2543   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -0.1937   -1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.3559    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -0.7978   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -0.0888   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.2482    1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.0558   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    1.8109    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -0.6562   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    1.1258    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043   -1.2738   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    1.1514    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -1.2768    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199   -0.0736    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    0.3936   -2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -1.2391   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -1.4197    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    0.1202    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.8659   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.9663   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244   -0.5292   -2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068   -0.7969    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    0.7979    1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -1.1012   -1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311    0.4018   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    3.1740    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -2.2001   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043    2.0813    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443   -2.3000    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -1.2482    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.0846    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69749485

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
11 -0.14
12 0.57
13 0.27
14 0.12
15 -0.15
16 -0.15
17 0.18
18 -0.15
2 -0.57
3 -0.55
30 0.37
31 0.15
32 0.15
33 0.36
34 0.36
35 0.15
4 -0.99
5 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
04284AED00000001

> <PUBCHEM_MMFF94_ENERGY>
43.1589

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.613

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18410292488979524420
11471102 20 18337387248590963092
12032990 46 18408322172463446038
12236239 1 17632581590524734747
12553582 1 18271798030267930198
13134695 92 18272083955026210761
13140716 1 17981033434617568728
13296908 3 18338511941965293550
13544653 18 18261118464910294403
13581323 91 16487257681259019199
13583140 156 14619944873516112114
14115302 16 17676497171559741327
14252887 29 18409167744260687610
15375462 189 17988920102268177616
15375462 478 17989212564029811233
15848702 151 18410857668190017755
16945 1 18339639044573976084
1813 80 18201170866508192868
18186145 218 17677040257405249013
18785283 64 17827076517476706237
200 152 18411976957762195250
20645477 70 18334855030452472130
20871998 22 18412545392557606708
21267235 1 18412833477731897358
21296965 67 18411134723265416729
21501502 16 18339085869913450960
221490 88 18338232666175297254
23175994 123 18187367636304031093
23184049 59 18201721777515406279
23526113 38 18040715900218967569
23557571 272 17168136849740062844
23559900 14 18262791870532177690
2748010 2 18268699525123292924
2871803 45 18261391118187754874
312423 11 18339934710122385990
3323516 105 18187359939337761635
33824 294 18409447020657501122
465052 167 18271533073682971703
474 4 17628343085217559504
4990 188 17749383789160102163
5104073 3 18198615550214750498
76465 3 18337106740451749914
77492 1 17632578296290028582
83771 10 18410573980867033367

> <PUBCHEM_SHAPE_MULTIPOLES>
356.47
8.21
2.24
1.02
3.13
0.33
0.13
-5.38
-0.67
-1.77
-0.1
0.81
-0.14
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.139

> <PUBCHEM_SHAPE_VOLUME>
199.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$