70445447
  -OEChem-04252423043D

 35 37  0     1  0  0  0  0  0999 V2000
    0.8604    2.4590    1.1144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -0.6099   -0.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936    1.8083    0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -2.2097   -0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912   -1.7832   -0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -0.2521   -0.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412   -1.6265    1.2599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.9710   -1.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    1.0739   -0.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631    0.3955   -0.7698 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8570    1.5549   -0.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0449    0.8869    0.6214 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4226   -0.1410   -0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2118   -1.3154    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.0363   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.8216    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -1.2582    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -0.9129    0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1716    0.4578    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    1.2870   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    0.7023   -1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    2.2872   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.4096    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3162   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -1.8631    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -0.9824    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.6813    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961   -1.3353    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    2.2077    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    1.4436   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    0.3310    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269    1.1592    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -2.9507   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251    1.8352   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -2.6628   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70445447

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
14
8
23
15
16
7
11
17
21
10
19
5
20
9
18
1
13
6
12
22
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 0.54
11 0.29
12 0.28
13 0.28
14 0.28
15 -0.07
16 0.05
17 0.04
18 0.46
19 0.25
2 -0.56
20 0.44
27 0.15
29 0.4
3 -0.68
30 0.4
33 0.4
34 0.06
35 0.4
4 -0.68
5 -0.68
6 0.05
7 -0.57
8 -0.53
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0432E98700000003

> <PUBCHEM_MMFF94_ENERGY>
44.3664

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.016

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18187361025806011077
1100329 8 16823329693984293248
11132069 177 18186519925729179429
11405975 8 18342461421875816539
12236239 1 16128656345032499996
12403259 226 18336546122585916201
12403259 415 18260550004656257221
13134695 92 17918267654189917448
13544592 145 18334297535434304438
13675066 3 18333454265375491714
14866123 147 17476084523247238474
15219456 202 18410853287006734804
15653759 3 18187364345805356716
15788980 27 16702304533427595591
15848702 151 18272937115550278423
16752209 62 16878206658955946871
16945 1 17603871151917521907
17349148 13 16702026382782166910
17804303 29 18113623373726908207
18186145 218 18408604742762364209
19049666 15 18408600362085814832
19433438 15 16917350303459754593
200 152 17775282746654930679
20510252 161 18261109703393463841
20645477 70 18202287996239886622
20832881 197 18264773151725483002
21065201 7 17967248693550959490
23175994 123 18342745069995338916
23402539 116 18410849945406062759
23493267 7 16008750199940602553
23526113 38 18341313540242379032
23559900 14 18335140878317358780
3004659 81 17604718734340407906
3286 77 18342459296035719005
495365 180 18200864137292722858
5104073 3 18410014346697028195
59755656 215 17968095292431375619
633830 44 18260822696303249093
69090 78 18339922722542043903
77492 1 15985108521777846981
81228 2 17608369365693041083
9709674 26 18261958564845373570

> <PUBCHEM_SHAPE_MULTIPOLES>
370.06
8.82
2.17
1.18
0.49
0.23
-0.03
-1.61
-0.66
1.05
0.36
-0.21
0.16
1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.566

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$