164946935
  -OEChem-07222408043D

 53 56  0     1  0  0  0  0  0999 V2000
   -7.3233   -0.8191   -0.6279 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0757    1.3510   -0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -0.4408   -0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3145   -0.2206    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986   -0.8958   -2.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9184   -2.4167   -0.0670 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.9838    3.4697    0.6556 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    1.3649    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.4672    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351    0.0610   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782    2.2235    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    1.0557    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919    1.1755   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4004    0.3526    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808    0.4723   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    1.6106    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    1.8662    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    1.0731   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7576    2.9455    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    3.1894    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    3.7166    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    0.8717   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728   -3.0811   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635   -1.1121   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    2.6511    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1613   -2.6023    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509   -1.7944    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804   -1.1084   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6552   -2.4730    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849   -1.7870   -2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723   -2.4694   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3773   -2.7677    2.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -3.1713    1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646   -3.7578    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    3.0740   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    2.5959    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    1.2752    2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    1.4900   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9758    0.0493    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3943    0.2562   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    0.0392   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    3.8724    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    4.7555    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7958   -2.8944   -1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -2.7333   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8444   -4.1640   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156    3.0794    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -1.7930    1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278   -0.5799   -2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -1.7841   -3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2114   -2.9935   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5686   -2.9133    3.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -4.2778    3.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  2  0  0  0  0
  8 22  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 32  3  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  3  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164946935

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
49
17
52
2
53
89
79
3
11
58
30
33
9
46
60
43
36
19
41
8
13
23
67
86
31
88
22
47
56
70
57
39
73
61
85
25
4
90
7
16
55
44
40
45
83
32
12
42
10
82
14
74
66
20
15
87
26
76
5
81
34
50
28
68
6
48
63
29
51
37
24
35
71
77
18
80
21
54
78
84
64
72
38
69
59
27
62
75
91

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 1.45
10 -0.01
11 0.42
12 -0.15
13 -0.15
14 -0.15
15 -0.15
17 0.08
18 -0.15
19 0.31
2 -0.36
20 -0.15
21 -0.15
22 0.39
23 0.36
24 0.08
25 0.47
26 0.13
27 -0.15
28 -0.15
29 0.07
3 -0.17
30 -0.15
31 -0.15
32 -0.18
33 -0.07
34 -0.18
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.15
52 0.18
53 0.18
6 -0.62
7 -0.62
8 -0.62
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 34 hydrophobe
1 4 acceptor
1 5 acceptor
3 7 8 25 cation
6 16 17 18 19 20 21 rings
6 24 27 28 29 30 31 rings
6 7 8 16 19 22 25 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
09D4E3F700000001

> <PUBCHEM_MMFF94_ENERGY>
94.9666

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.721

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18342458102152148168
10258705 36 18115598174770132491
10864689 126 18334007281998154055
10906281 52 10735576013417515236
11409948 8 18201991133344602250
11621639 208 18047480203671605746
117089 54 18342748377204689550
11963148 33 18196645422429501206
1200032 147 9799400136508962636
12013929 112 17532078407639367629
12342043 65 18410851079631753077
12975358 362 12031782569867352938
1361 4 18269835470594429685
13782708 43 18334293184548154621
14068700 675 18340207372111620112
15152005 304 18269565931501926126
15230672 131 18335414618242799847
15326921 28 15409515199510020739
15352257 5 18338234976957464229
15448158 71 10663807569019822840
15510800 12 18408324410173140640
15684393 108 18041851725911620415
15803439 3 15068633668736385376
16990366 60 18335978693235014618
16991971 28 18272657810012029222
19301679 30 17988366983421842736
19303781 99 18340472388514625022
19841028 212 18413389847499782025
20028762 73 18059858316508207166
2026 5 18115583738577675442
21130935 74 18200314459062637273
21344244 78 17346875620947997280
21585482 310 18272098183661694790
21792965 106 11239729594848770275
23522609 53 18054264027000751064
23569943 247 18262518061634494803
24983565 74 18269827765519150631
25025965 108 18058995238931247887
25269216 80 15357989992883065579
255183 451 18272097067767250300
3383291 50 18272647931081547679
3504750 166 17988645164976107081
3862424 121 17750536124844054171
406291 66 18341890762234767158
439807 62 18335422348540140301
4461854 278 17346597465865007942
44880568 143 17458615762142894645
50009960 94 18338505357923165402
504579 68 13190336851115314236
50742298 180 18272366426520101078
5104073 3 17775290473565444993
54039377 194 18202005391802529790
5718773 13 18410571752069144146
5874358 3 18042955481653107970
6201320 221 17533481349674371338
6898599 12 11819283286683768961
9962374 69 18059844095570446004
999808 66 18410580617525370831

> <PUBCHEM_SHAPE_MULTIPOLES>
665.13
28.63
5.07
1.71
16.24
0.08
-0.06
34.52
0.6
-5.89
2.39
-0.11
1.62
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1439.878

> <PUBCHEM_SHAPE_VOLUME>
362

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
