129074790
  -OEChem-06202408573D

 59 62  0     1  0  0  0  0  0999 V2000
    2.9924   -1.7286   -4.0258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124    4.3367    0.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296   -2.2076   -0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    0.2569   -2.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    2.7849    0.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -0.5018   -0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.3414   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    0.7551    0.3584 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8427    1.6385    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    1.4789   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    3.0047    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    3.6752    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    3.2282    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -1.7174    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4426   -0.6074   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    2.3020    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    0.5409    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189    0.0144   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1330   -1.7816    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -2.6098    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.9861    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968    2.2726   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    1.4510    1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -1.9332   -2.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    1.3919   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993    0.5704    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7428   -0.8155   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4308   -2.5150    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -3.7707    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917   -3.1469    1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -4.0392    1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    0.5738    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3642    1.8058   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    1.1450    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    1.6773   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435    0.8531   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    2.8742    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    3.6485    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    4.6181    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    3.9098   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455   -0.1924   -2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    1.0765   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015   -2.0029    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -2.1457   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -2.4087    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027   -1.3078    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6286    2.9290   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.4667    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -2.6391   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -2.3536   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    1.3860   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -0.0760    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1220   -0.5453    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5471   -0.6382   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2632   -3.5965    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018   -2.2550    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -4.4646    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -3.3570    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -4.9431    2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 28  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 29  1  0  0  0  0
 20 45  1  0  0  0  0
 21 30  2  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129074790

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.29
10 0.3
12 0.3
13 0.54
14 0.12
15 0.57
16 0.09
17 0.1
18 0.37
19 0.37
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.35
25 -0.15
26 -0.15
27 0.28
28 0.28
29 -0.15
3 -0.56
30 -0.15
31 -0.15
4 -0.57
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.66
51 0.15
52 0.15
57 0.15
58 0.15
59 0.15
6 -0.48
7 -0.84
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 cation
6 14 20 21 29 30 31 rings
6 16 17 22 23 25 26 rings
6 3 7 18 19 27 28 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07B1866600000001

> <PUBCHEM_MMFF94_ENERGY>
118.7602

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17535739694606557699
10928967 22 18193012438511587347
10940486 97 17111579887284764990
11069576 57 18042406837639779918
114674 6 18265331896605156705
12107183 9 18270123380202985153
12147406 95 18270114600261054191
12553582 1 17836938797744186560
12596599 1 17986684670384999153
12977781 61 17755261675269786484
13402501 40 18191300700738837617
14068700 675 17826507770061169066
14904385 45 18336835208487814787
150020 26 16342028541833388103
15003188 105 18408881832720195742
15484559 13 18122908900001371316
16114785 44 16978121686244658336
17138139 8 18118704131904092806
17909252 39 18409727322675812074
19026451 147 18409440358635918914
19319366 153 18260832643780413838
20028762 73 18341325704122063330
20775530 9 17824547357227439898
21197605 99 17692814100473613107
21703447 108 18343292678331412833
22956985 138 18191568793367451216
23559900 14 18190722169044973619
239999 70 18271528688315029996
25222932 49 18339911723114929647
392239 28 17760075226218833946
404807 78 17170412967785685515
437795 96 17537725778332987755
4394409 98 17107892142496215549
463206 1 18261675848892133699
5309563 4 18413105069630365201
57359948 33 17458609121880153821
613672 6 17986379002147829709
86090 222 18045231685032846299
9980921 221 8891379982403047935

> <PUBCHEM_SHAPE_MULTIPOLES>
607.28
11.98
5.62
2.29
21.41
0.86
2.54
-8.77
3.48
-4.09
-3.1
-3.45
-1.96
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
1280.948

> <PUBCHEM_SHAPE_VOLUME>
339

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
