82511
 OpenBabel05082101303D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.2323   -1.0300    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.0571    1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476    0.5329   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    1.6602    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.2617    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908    1.9526   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7388   -0.8415   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.7453   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873   -2.1576   -0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    0.3130    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.4768    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035   -0.7977    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0192    0.4169    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -1.3888   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    1.0484    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345   -0.7571   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8575    0.4615   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -0.3800   -0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.7890   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    1.4061    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    2.5726    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035   -0.0180    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427    1.1765    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0243    2.7982   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    2.2630   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978   -0.9795    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -0.5483   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.0129   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -0.0969   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6908   -2.9640   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.4170    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -2.1352   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.2848    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -2.5637    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    0.8654    1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -2.3366   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883    1.9897    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9858   -1.2141   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7398    0.9515   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  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 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82511

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
636
183
293
9
524
314
2
493
15
142
380
105
82
49
98
137
39
300
492
619
21
160
292
46
459
116
422
438
388
43
188
200
10
440
124
432
508
125
276
633
391
658
273
270
17
177
569
112
4
257
53
84
556
3
546
417
29
159
281
109
230
34
27
45
90
489
110
286
6
581
612
402
374
65
38
42
648
213
161
50
341
75
96
155
33
466
308
398
545
87
83
429
197
182
144
35
203
81
149
627
208
496
617
426
224
645
56
123
196
482
369
234
186
551
386

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 0.42
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe
6 12 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0001424F000000B7

>  <PUBCHEM_MMFF94_ENERGY>
29.9136

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.465

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201721773178442119
124424 183 18342180006875816569
12555020 224 18335417980347916615
12596602 18 16845569821297489690
12760667 363 18189331282746656194
128620 24 12607414290228858529
12895836 83 14057298514564353378
13237642 15 12391517494329088774
13533116 47 18270118044808422418
13583140 156 17558825337258849296
13675066 3 17677337241461730432
13897977 58 10737283550226511113
14251731 8 17967533471784691166
14251752 14 15936400110245487194
14366163 111 14779552305461022444
146900 427 10159700196535324158
14787075 74 10519980469958985230
15099037 51 18113617893559615502
15183329 4 18259701181753200814
15239154 128 10809334551326226486
15420108 30 17404874648279736336
15531645 54 18260266330455765940
15848702 151 18411419492751276806
17349148 13 18060147552089524116
17834072 14 17846787303613503916
17834072 8 17894909633189481004
17857418 61 18413106131056557722
17862501 102 18060421304852277656
18186145 218 16805881913166993776
19489759 90 17489590047540050336
200 152 18059856177128787196
20621476 91 14045442484475631965
20645477 70 18187648059124348530
21279426 13 18116991075032525262
21304303 282 16626880084826066857
21354914 88 18411136927158490140
21521239 73 18339347665461067375
21728266 224 17418084468690672951
22079108 93 10807929375618955036
2215653 11 18335137583761133046
23272321 79 9655568617747520114
23402539 116 18272650138847276445
23557571 272 15266801930522646768
23559900 14 18339922735864854464
23590187 198 18272653441339088310
2871803 45 18113618946586531226
3004659 81 18040437686066582286
351380 180 18202562903647255000
4325135 7 9007055760105282808
474229 33 11959727174905082844
5207 123 18409731721312698814
532947 4 18337113341289372266
543368 44 11819287671354345046
559249 180 18342737395010152303
573450 72 17846784000620161971
59682541 35 12103549918520441838
59755656 215 17968087582732418783
59755656 520 17676203590088419579
633830 44 16588583226867088036
6442390 28 10231752301785051756
6913067 236 14692567693539389432
90127 26 16226047837793955693
960060 61 18113908169504558326
9882013 296 9727643795022874805
9971528 1 18334853952827228556
9981440 41 17183903013048465712

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
12.45
1.9
1.07
8.45
0.2
0.01
3.35
1.66
1.38
0.14
-0.67
-0.05
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
671.466

>  <PUBCHEM_SHAPE_VOLUME>
200.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
