3884
  -OEChem-05112411063D

 32 33  0     0  0  0  0  0  0999 V2000
    0.4746   -2.0662   -0.8127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    2.7023   -0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    2.7345    0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    0.3206   -0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -0.8119   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    0.4148   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.8092   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283    0.3835    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    1.6301   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    1.6526    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    0.4571    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937   -2.0077   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.3961    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308   -0.3827    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -2.0021    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1809   -0.8013    0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.2864    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   -1.5241   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -0.3939   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    1.3232   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    1.2769    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -2.9699   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    1.3260    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -2.9385    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267   -0.7981    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -1.2089    2.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5646    0.5423    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.1208    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -1.2978   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -1.7713   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143   -2.4168   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.9978   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3884

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 0.48
11 -0.29
12 -0.15
13 -0.15
14 -0.28
15 -0.15
16 -0.15
17 0.14
18 0.14
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
32 0.45
4 -0.12
5 0.03
6 0.28
7 0.05
8 0.09
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
3 14 17 18 hydrophobe
6 4 5 7 8 9 10 rings
6 5 8 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
17

> <PUBCHEM_CONFORMER_ID>
00000F2C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.013

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18336829788027882063
10319926 262 18197201565719874522
10967382 1 17836658783235256405
11132069 177 18413390921088709287
11680986 33 18052545361049120263
12236239 1 17822298981188270700
12251169 10 18342736338732787120
12507560 40 18202276966995712458
12553582 1 18338529632561195487
12633257 1 17702363209106199170
13140716 1 18268719475130124017
13675066 3 18131067117565424350
14178342 30 18197794214533351217
14420673 8 17834108646762985610
15209294 21 17702960123423561809
15342168 16 14692566676038069160
15375462 189 18040431122423033618
15375462 478 18410293639767100327
16945 1 18340223933199181629
17780758 139 18045757037301325530
17804303 29 18342183262624381716
17977361 122 18187640318950229491
1813 80 17530969072941363038
18186145 218 10809340019051865358
19784866 240 16660636324712619266
200 152 15502368998839780816
20510252 161 18272934882140878528
21065199 12 18272080570755018442
21267235 1 18337123327388567491
21650355 55 18409441471190619328
22182313 1 18124328116383195789
2297311 6 18341906164841643342
23227448 37 9583217453957601666
2334 1 17908997839333481037
23366157 5 17825955002662836268
23402539 116 18342450444292855439
23419403 2 15908494663598059701
23463225 33 18265904725125647021
23557571 272 18200041646533607876
23559900 14 18199484185738399342
24859131 72 18412262813632038534
2748010 2 17978812116107583973
3009799 131 18265592403936377511
335352 9 18410017602825699989
4072396 5 18411699885538556103
43471831 8 18262234404999448562
4990 188 12252177489584684410
5104073 3 18124610918874306907
58807428 26 18048040674905572953
84936 31 16056057730822508999
90316 7 18261955154646829540

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
8.31
2.48
1
6.24
0.92
0.21
-3.8
3.36
-1.33
-0.23
0.94
-0.11
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.426

> <PUBCHEM_SHAPE_VOLUME>
194.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$