122199251
 OpenBabel05082101323D

 60 65  0  0  1  0  0  0  0  0999 V2000
    0.3034   -2.4209    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    0.4025    0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    1.6217   -0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    3.3730    0.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927    0.9010    0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859    0.4444   -0.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -1.0880    0.2728 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1136   -0.0406    1.1251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1847   -0.8684    0.1471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3105    0.3277    0.6109 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0011   -1.9057   -0.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4146   -1.1571    0.3053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4599   -1.6945   -0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.1221   -0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9627    1.1911    1.5058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4149    1.2954   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    1.0787   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.0829    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    0.7660    2.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -1.7604    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411   -1.3553   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663   -0.9475   -1.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -2.3465    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.2064    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -1.2836   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6627   -0.1757   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    0.5989    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643    0.4279    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064   -0.0316   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    2.4802   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -0.5521    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    0.8220    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -2.3730   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -1.2080   -1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -2.6712   -1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    1.7154    2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    1.0910   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    2.3384   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6826    0.8808   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    1.9847   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.0864    2.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    1.6448    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -1.1810    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -2.2588    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950   -2.5429    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -0.6072   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -2.3321   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158   -1.9411   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0391   -1.0890   -2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -3.3098    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -2.3143    2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -2.3485    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265   -1.2834   -2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -2.1471   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288   -0.8368   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191    0.6246   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    1.4921    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    2.8795   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613    1.8892   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    3.2919   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 30  1  0  0  0  0
  4 24  2  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  1  1  1  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  1  0  0  0
 10 16  1  0  0  0  0
 10 32  1  1  0  0  0
 11 13  1  0  0  0  0
 11 33  1  6  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  1  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14  2  1  1  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 15 36  1  1  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 29  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  ISO  3  58   2  59   2  60   2
M  END
>  <PUBCHEM_COMPOUND_CID>
122199251

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.3
11 -0.05
12 0.23
13 0.09
14 0.28
15 0.06
18 -0.28
19 0.14
2 -0.43
24 0.66
25 0.06
26 0.06
27 -0.14
28 0.66
29 0.49
3 -0.43
30 0.28
33 0.1
4 -0.57
5 -0.57
57 0.15
6 -0.57
7 -0.04
8 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 14 22 26 28 rings
5 9 10 14 16 17 rings
6 12 18 21 25 27 29 rings
6 7 8 12 15 18 19 rings
7 1 7 8 9 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
20

>  <PUBCHEM_CONFORMER_ID>
07489CD300000004

>  <PUBCHEM_MMFF94_ENERGY>
102.2371

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.794

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18114174255323543611
11421498 54 15140670358994318484
11578080 2 15070339127899768484
11796584 16 15051732001557858685
12011746 2 18411980260544592806
12166972 35 17489304226483704209
12236239 1 16272206401369589963
12633257 1 17968642904829132443
12788726 201 18270681944076743304
13140716 1 18262512731880428873
13224815 77 18336819892449501931
13583140 156 16298648556833015875
13726171 33 17822290111501628036
14294032 229 14547641015297852547
14790565 3 18341902839883503993
15183329 4 17203329979609855379
15210252 30 18259706709682579308
15238133 3 17895177866850752416
15475509 8 17916602946002889253
15788980 27 15482665793308931541
1601671 61 18333445443750016356
16945 1 18040998423067555762
17349148 13 16917349255619642191
17492 54 18337968860968485628
17980427 23 17835486652353720072
18608769 82 18261117417481859787
19319366 153 18040427768270665482
20691752 17 18041824216487748807
21033648 29 18201423775283196225
21285901 2 18059019371971740364
21641784 216 18042135271210605132
221357 26 17988921145797634833
23559900 14 18260546749081596203
23569914 2 14638486173986114438
23569943 247 17984988098580907439
34797466 226 16153719686844503015
350125 39 18338235969137659773
4340502 62 15647057057842695850
46194498 28 18041000665146285220
474 4 18410284840101719227
484989 97 18194123142998710063
513532 50 17346319349188516844
58260988 393 15936407797641251613
59755656 215 18060138700483765109
70251023 43 17978233755374512290
7495541 125 17240490225338158897

>  <PUBCHEM_SHAPE_MULTIPOLES>
582.17
11.18
2.52
1.57
8.16
0.69
-0.05
0.26
2.57
-1.33
0.05
-0.52
0.12
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1287.89

>  <PUBCHEM_SHAPE_VOLUME>
309.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
