11214354
  -OEChem-04192412223D

 70 73  0     1  0  0  0  0  0999 V2000
    0.8827    2.0401   -2.9150 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5661   -0.2653    1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578   -1.7823   -2.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.3473    2.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2409   -1.0150    0.2132 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -1.7446    0.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    0.1380   -0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -2.3263   -0.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3471   -2.0860    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -0.9678    1.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2009   -0.0738    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6721   -2.7917   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -0.7255    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    0.6070    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674    0.6365    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.9134   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -0.1178   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -1.4083    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    0.3624    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623   -0.5196    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031    2.0319    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.7478    2.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    2.3014   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    0.1487   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -1.7958    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3303   -0.2288   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933   -2.8465    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0522   -1.2796   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209    2.9042   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    3.0377    0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838   -2.5886   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -4.2461    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3250   -1.0033   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    4.2424   -1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    4.3759    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    4.9782   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -3.0688    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388   -2.9875    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9138   -1.7748   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -1.3585    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949    0.4864    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    0.6425    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -2.9773   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -3.7124   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2655   -0.9032    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    1.4035   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409   -0.9757   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062   -2.2409    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    2.4511    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374    2.7442    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    2.0152   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    1.5671    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9548    0.9362    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839   -0.1721    3.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -0.4296   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701    1.1818   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -0.2866   -2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596   -2.0159    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175    0.7801   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.5873    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464   -3.4080   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -4.6946    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -4.2729    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -4.8632   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8698   -0.1738   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1139   -0.7473   -2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9909   -1.8728   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    4.7273   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    4.9488    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    6.0199   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 45  1  0  0  0  0
  3 12  1  0  0  0  0
  3 47  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 18 48  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  2  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 36  1  0  0  0  0
 34 68  1  0  0  0  0
 35 36  2  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11214354

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
62
66
32
39
59
13
40
25
36
17
51
61
18
49
21
9
35
15
54
46
58
24
16
56
11
50
29
52
31
65
23
19
26
57
38
41
14
22
44
55
42
60
34
28
64
53
33
7
48
10
47
12
43
20
45
8
30
37
5
4
27
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 0.28
11 0.37
12 0.28
13 0.41
14 -0.15
15 0.2
17 0.12
18 0.16
19 0.57
2 -0.68
20 -0.14
24 0.3
25 -0.15
26 -0.15
27 -0.14
28 -0.14
29 0.18
3 -0.68
30 -0.15
31 -0.15
32 0.14
33 0.14
34 -0.15
35 -0.15
36 -0.15
4 -0.57
45 0.4
46 0.15
47 0.4
48 0.15
5 -0.84
58 0.15
59 0.15
6 -0.62
60 0.15
61 0.15
68 0.15
69 0.15
7 -0.48
70 0.15
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
3 15 21 22 hydrophobe
3 5 6 13 cation
5 5 8 9 10 11 rings
6 20 25 26 27 28 31 rings
6 23 29 30 34 35 36 rings
6 6 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00AB1E1200000001

> <PUBCHEM_MMFF94_ENERGY>
162.6376

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18044347592375547624
11115154 58 18335135359385227125
11497681 19 18130792222958815358
11621639 179 17388512962603202621
12047536 79 8573057738415301831
12120059 20 18264788717008872706
12166972 35 18341328985466501865
12516196 113 18410852157472663898
12788726 201 17970344810973381368
131258 43 17986418722400957068
13782708 43 16878804823341084387
14068700 675 18272644675869876595
14117953 113 18411981322387867999
14295345 954 18342736364217936635
14674994 50 18190461550361523653
14955137 171 18340483464865983220
17492 89 18120374517531120187
17980427 23 17989214737431190113
1813 80 18410302384800556572
18222031 100 18335424560448511782
18365409 1 17827633652356133405
18608769 82 18340487765019822546
18681886 176 18340475772727925107
19303781 99 18195794374898130519
19319366 153 17118037864613875503
23559900 14 18267013033379208355
24771293 8 18413111684618388608
249057 3 18408882924438103781
283562 15 18188768319623106904
3504750 166 18118956989302759266
4149490 64 18192427700927798739
4280585 95 18408878551512744995
437815 12 18408315584347721605
4408954 87 17268373634546335361
4409770 3 18045495310025604717
463206 1 18335994124762560011
469060 322 17387710305834825932
508180 173 18040707053420384809
6004065 56 18337106868973344442
613672 6 18261121767988370834
6703917 75 10159415500370499842
9962374 69 18196365039071484863

> <PUBCHEM_SHAPE_MULTIPOLES>
710.18
15.42
5.28
1.87
5.32
4.95
-0.47
-17.83
0.12
-0.1
-1.25
0.1
0.79
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1527.221

> <PUBCHEM_SHAPE_VOLUME>
395.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$