12762300
 OpenBabel05082101313D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -4.3095    0.1926   -0.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -0.9297   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -1.4797    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625   -1.1988   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412   -1.2569   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -0.5097    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -1.7864    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    1.0095    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039   -1.5520    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    1.6246   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.0906    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    1.3586   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    0.9980    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    2.0813    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770    1.5393   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    0.1334   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599   -1.4355   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -2.5528    0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -0.9963    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065   -2.2793   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590   -0.8933   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -1.7503   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -0.1844   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -0.8829    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -0.7683    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -1.3280    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873   -2.8651    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.3003    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.4475    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -2.0478   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617   -2.0147    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1752    1.2978   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    2.7107   -0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796    0.3051   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139    1.6451    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    1.9430   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    1.0417    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    3.1263    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2132    1.9548   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12762300

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
309
398
527
579
332
41
578
6
8
3
556
251
583
23
113
22
72
356
262
152
129
80
598
58
11
457
243
60
50
459
596
93
157
349
14
39
564
589
79
462
18
329
176
91
372
360
100
36
202
112
361
507
317
249
46
526
375
292
591
310
27
151
114
569
452
10
30
7
512
465
297
207
537
171
404
182
594
82
101
138
238
565
232
357
456
474
407
2
324
4
223
166
133
205
51
260
391
393
388
33
92
9
234
497
65
542
83
228
298
13
485
34
422
178
288
394
522
472
535
445

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
11 -0.04
13 -0.15
14 -0.15
15 -0.01
37 0.15
38 0.15
39 0.15
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
5 1 11 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00C2BCBC00000135

>  <PUBCHEM_MMFF94_ENERGY>
5.2875

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335417954989134327
10498660 4 18342181072307248392
11128504 68 14045738261830698338
122479 349 18410573976567194075
12596602 18 17095241466306571144
13551218 46 8358251562637954913
13740256 8 8574718996777427038
14123255 352 18409448098409150260
14251764 30 11815318469107214109
14251764 38 18271527472887258120
14251764 75 17839189511163969561
14252887 29 14707196722323660202
14848178 96 18411418367253398448
15239191 94 8574707996632991419
17780758 139 12107777510553504854
17834072 32 18410014299647754313
18186145 218 18059588944216683490
18915474 69 11023821786457134730
193927 3 11743825989564424135
20281475 54 9007050279621888251
20300324 65 18131344199080637727
20645477 56 18341620330093903523
21503847 285 18333450920324026650
231179 274 18130794503428011654
23402655 69 17989488506993601534
23403322 49 9655577409255307767
235170 7 15339117914040764848
23557571 272 18271251645613206567
23559900 14 18129097823473706210
23590187 135 9367349215284560132
27216 239 18261682506402392803
316301 35 9367341514498278740
328317 168 18412539895131297591
341906 21 18335420192450752628
3472631 163 17984702217410245701
351380 180 18270675368370666098
4028521 119 18341328899392991451
441001 317 18410576214350397018
5104073 3 18113904827234408643
548570 60 18413666898565244976
88748 71 10159439620938657844
90127 26 18335432261377907098

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
12.48
2.32
0.93
7.15
0.3
0
7.98
-0.71
-0.59
0.03
0.02
-0.02
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
585.961

>  <PUBCHEM_SHAPE_VOLUME>
185.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
