15227511
  -OEChem-06192615443D

 53 56  0     1  0  0  0  0  0999 V2000
   -2.2359    1.9806   -1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.8230    0.0936 N   0  0  1  0  0  0  0  0  0  0  0  0
    5.3332   -0.4266    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283    1.2517    0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.1784   -0.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8107    0.3537    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -1.9494    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    0.3430    0.3731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6430   -1.0081   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -1.1925    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    1.0489   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.0189    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    0.1997    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -3.1749   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193    0.6712   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212    1.2655   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719   -1.5621    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    2.4086   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    2.0234   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    2.8810   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -3.8411   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766    2.0981   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414    0.3878    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -4.2560   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7082    1.4052   -1.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    1.0748    2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -1.2704   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -2.9368   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -2.0954    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    0.2058    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -1.4927   -0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -0.8661   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    2.0723    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862   -3.8166   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -3.1548   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0469   -2.5199    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5637    3.1188   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   -0.4034    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    2.3982   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    3.9420   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -4.0009    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    2.3954    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    3.0125   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3963    0.1226    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034   -0.5599    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7466   -4.7356   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -4.1244   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    1.1306   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1970    0.4884   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4761    2.0639   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    1.3890    2.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922    1.9707    2.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    0.4020    3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15227511

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
7
16
2
10
9
14
11
3
5
13
4
15
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 -0.18
11 0.03
12 -0.29
14 0.41
15 -0.15
16 0.57
17 -0.3
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.29
22 0.3
23 0.3
24 -0.3
3 0.03
33 0.15
36 0.15
37 0.15
38 0.27
39 0.15
4 -0.66
40 0.15
41 0.15
46 0.15
47 0.15
5 0.41
6 -0.17
7 0.18
8 0.2
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 24 hydrophobe
1 3 cation
1 3 donor
5 3 10 13 15 17 rings
6 11 13 15 18 19 20 rings
6 2 5 6 8 9 12 rings
6 5 6 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00E85A7700000001

> <PUBCHEM_MMFF94_ENERGY>
60.8767

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338513170858618606
10616163 171 18268149949539866758
1100329 8 18410569566215952074
11045977 3 17749398022396800433
11552529 35 18056768843278580859
11578080 2 17559102397051397834
12107183 9 18336819785165354594
12236239 1 17703782570842788581
12633257 1 18408878530243584546
12788726 201 17975682098108005531
13140716 1 18340198687634402544
13540713 5 18262790900149370994
13583140 156 17531242820939423243
138480 1 17402329270186817775
14178342 30 18122326124895090776
14790565 3 18339360760689596109
15196674 1 18410011061421475272
16728300 4 16884672646189543194
17138139 8 17700378560769667871
17492 89 18339077220213904838
20028762 73 18128805366017492623
20691752 17 17458897254288053450
20739085 24 17836387959550632258
21033648 144 18341039817993004300
21033648 29 18267569248233871464
21236236 1 18342457097134243967
21307412 95 17986695687899903806
22393880 68 18268156529883373716
23227448 37 18410855494635723518
23558518 356 18116151267234869306
23559900 14 18261673658273851866
23576562 1 18188500171898540676
25147074 1 18189615115728600698
283562 15 17834674177268298626
335352 9 18409727323456059382
350125 39 18339645671254885283
38695281 34 18267017263673944959
474 4 18341894035194687611
5104073 3 18339920537041468370
7164475 11 18194679504360951438
7832392 63 18410007767513946582
9709674 26 18342459261845273222
9981440 41 15763248103658299857

> <PUBCHEM_SHAPE_MULTIPOLES>
514.26
11.38
4.2
1.17
0.69
4.4
0.57
-6.48
0.09
2.31
-1.07
2.09
-0.46
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1110.753

> <PUBCHEM_SHAPE_VOLUME>
282.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
