11214940
  -OEChem-09272321093D

 70 74  0     1  0  0  0  0  0999 V2000
   -8.8794   -2.3569   -2.3713 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886    2.7387    1.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171    1.2046    0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -2.1748   -1.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -2.6762   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.9537    1.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    2.2446    0.9439 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.5189    0.2514 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.7610   -0.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    1.3370    1.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2830    2.4571    2.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    0.9942    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953    3.1336    1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    1.6387   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    0.8469    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    2.3403    2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    2.1288    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -1.0018   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -1.4866    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8615    1.1874    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    1.3712   -1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    0.0311   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -2.5393    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    2.3558   -2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -1.3653    2.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8627   -0.3275   -3.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151    2.0042   -3.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2354    0.6630   -4.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -3.4706    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -2.2966    3.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -3.3492    3.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0738    0.3716   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -3.2850   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858   -0.4447   -1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4296    0.3445    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -2.7120   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535   -1.2882   -1.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2975   -0.4990   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8093   -1.3153   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    0.5285    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8261    3.2161    2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    1.6410    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.6369   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    0.1164    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    4.0304    1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    3.4536    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.8922   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    2.4421   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1828    1.9820    2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    3.3131    1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718    2.4983    3.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4301    0.1898    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    1.5588   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    3.4066   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -0.5657    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -1.3675   -3.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    2.7764   -4.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    0.3889   -4.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -4.3236    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -2.2059    4.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -4.0788    4.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -3.0806    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -4.3667   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450   -0.4684   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8150    0.9782    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -3.1660   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -2.8825   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -1.6285   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0601   -1.9188   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3516   -0.5098   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  2  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  2  0  0  0  0
 23 29  2  0  0  0  0
 24 27  1  0  0  0  0
 24 54  1  0  0  0  0
 25 30  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  2  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 37  1  0  0  0  0
 34 64  1  0  0  0  0
 35 38  2  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 39  2  0  0  0  0
 37 69  1  0  0  0  0
 38 39  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11214940

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
48
59
71
53
32
25
51
38
30
69
65
37
14
72
70
79
58
50
68
41
42
46
77
22
47
73
76
78
56
12
61
31
11
43
57
67
75
6
64
27
66
26
62
63
54
15
29
34
74
39
44
23
17
45
21
36
7
40
16
60
35
19
20
24
55
49
2
9
18
33
8
52
3
4
13
10
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.18
10 0.33
11 0.27
12 0.27
13 0.3
14 0.3
15 0.45
17 0.57
18 0.54
19 0.12
2 -0.57
20 0.34
21 0.18
22 0.09
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 0.08
33 0.28
34 -0.15
35 -0.15
37 -0.15
38 -0.15
39 0.18
4 -0.57
5 -0.36
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.81
60 0.15
61 0.15
64 0.15
65 0.15
69 0.15
7 -0.66
70 0.15
8 -0.24
9 -0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
6 19 23 25 29 30 31 rings
6 21 22 24 26 27 28 rings
6 32 34 35 37 38 39 rings
6 6 7 11 12 13 14 rings
6 8 9 15 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00AB205C00000001

> <PUBCHEM_MMFF94_ENERGY>
137.4597

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.798

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18046334250566797651
10985338 1 17530971250237068546
11621639 183 8969728088205142453
117089 54 16414100494084416268
11966995 16 18264187246111089543
12342043 65 16056607503874781177
12422481 6 15410896271566336901
12661589 4 17703792539329774013
12728208 25 16630245905526473719
13150687 139 18188512245600164196
13383661 66 16629980836211913679
13782708 43 15482675650412396365
14017578 113 18335974372097780491
14040221 178 15141257571180902479
14400156 147 16770434522109413550
14537116 161 18202561796326148823
15001296 14 18127957797856646767
15160629 131 17967250927973736533
15264996 154 18338794512133447151
15274700 256 18060131013473961402
15484559 13 18041855003435916556
17138139 8 18200327536794980632
19315092 285 18115579336282915825
20775438 99 18270420359900429300
21057603 293 16590828528738264052
21133410 52 18045208350666477114
21304303 282 17463426254579171544
21599406 157 17530679914716591191
21968339 14 17240486901334626436
24204213 148 18341321228629361322
24893989 43 17628057203910455767
24941158 1 16226316033085104610
437795 70 17775017828924924415
44249763 50 15285935735550033441
44426701 194 16010998872728486311
513532 50 17418087754435540914
6058803 2 18047482118646569720
6677587 24 16805594927821102414
6823239 73 17274544217832510584

> <PUBCHEM_SHAPE_MULTIPOLES>
761.07
19.23
4.35
4.09
56.39
3.95
-0.66
-1.56
-17.17
-6.89
1.16
-3.03
-1.67
-6.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1640.656

> <PUBCHEM_SHAPE_VOLUME>
417.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$