61746
 OpenBabel05082101303D

 43 44  0  0  1  0  0  0  0  0999 V2000
    0.3901   -0.9619   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    1.0966    0.6533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692    1.5716    1.8358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -0.3607    0.2448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7642   -1.4318    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    0.0037   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259   -0.8248    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.1168   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636    0.9355   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159    0.0438    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -2.7313   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.6791    1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    1.8093   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    0.1872    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    0.2055   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    0.8803    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -0.4709   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    0.8791    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -0.4719   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160    0.2031   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    0.5616    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -0.8585   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728    0.3331   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589   -0.8172    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282   -1.8393    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    1.1655   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    2.0811   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713   -0.0726    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -2.6102   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -3.2278    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -3.4467   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -2.2386    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -2.2624    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -0.7541    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762    2.8648   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3473    1.6359    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9885    1.6168   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.9919   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    1.4013    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -0.9950   -2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    0.2031   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843    1.5732    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4199    2.0517    2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61746

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 -0.29
13 0.14
14 0.63
15 0.09
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
28 0.15
3 -0.9
38 0.15
39 0.15
40 0.15
41 0.15
42 0.4
43 0.4
5 0.28
7 0.14
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
3 5 11 12 hydrophobe
6 15 16 17 18 19 20 rings
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F13200000016

>  <PUBCHEM_MMFF94_ENERGY>
74.095

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 17632863031822215028
11543360 7 16630516367278525141
11552529 35 14997147915181323073
11796584 16 18334581240111465250
12107183 9 14854943463455724805
12403259 415 18341617048553824977
12500047 106 18341050817419806974
12596602 18 15357988871079501089
12670546 56 16298384703426632396
12730499 353 18341900654209114007
12788726 201 17988364758955455056
12892183 10 13695866991740652685
12969540 114 18341039749378373093
13544592 145 18343591724424837526
13544653 18 8214142949929883691
13675066 3 18259990404845872586
14341114 176 14418135080277858269
14341114 328 15791737386368915525
15375358 24 18202285827244192854
1601671 61 17894913996797522532
17349148 13 13973693831698779388
18186145 218 18272368680759817011
192875 21 16559039281173396618
193927 3 10663813126765278781
19784866 170 17458349589959734365
19862831 5 14979959198237728108
200 152 15626229017720429758
20511986 3 15194994995281829908
20645477 56 18410012169122169678
20645477 70 17346329197722424838
20671657 53 13182729364738865675
20681677 155 17894916269557551114
21033648 29 18412820309093318273
21069387 34 16702312255942265966
221357 26 17703504403123037681
23402539 116 18413384345525402021
23402655 69 17632860810643803437
23557571 272 18269554012528673138
23559900 14 18272094907503558414
25 1 18341610382764652879
2916195 48 18411132571418554521
293599 30 18408324358997555613
3004659 81 14979958047286947236
3729539 64 18124894356061007422
4028521 119 18272088284046932793
495365 180 17275092968977187018
5161694 15 18272656770218298086
5385378 56 18189338957568169923
59682541 52 17702656632449877317
59755656 520 18334570240103913591
633830 44 18410284839426687493
7226269 152 18410848863649661600
7399639 24 17050192482220308312
7471813 234 15195570096014191392

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
10.82
1.86
1.45
0.24
0.88
-0.16
-5.83
1.54
-1.62
-0.14
0.85
-0.02
1.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
832.544

>  <PUBCHEM_SHAPE_VOLUME>
220.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
