14638401
 OpenBabel05082101323D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -2.4852   -0.8159   -0.2550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    0.5932    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -0.2425   -1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -1.2823    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    0.5007   -0.4541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7201    1.4484    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652    0.5252   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470    1.1149    1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3251    1.3978   -1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265   -0.3247    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    1.4205   -0.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087   -0.3020    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    0.5707    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -0.9184   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -2.0094    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824   -0.6326    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -1.0437   -1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512    0.7773   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    2.4735    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    1.4823    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    0.0787    2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    1.7577    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    1.3017    2.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    2.0669   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -1.0104    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    2.1026   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551   -0.9633    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2356   -1.7350    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -2.9457    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -2.1560    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -1.5538   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -1.7327   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009   -0.1799   -2.0505 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 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  6  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14638401

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
31
17
12
34
25
55
56
60
20
23
8
63
57
51
37
42
15
22
24
49
35
19
61
54
16
46
32
45
52
40
43
30
4
50
58
39
2
28
11
47
59
7
21
18
10
3
41
48
33
62
44
36
27
13
6
53
14
9
29
5
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 0.66
15 0.06
16 0.66
17 0.06
2 -0.23
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 0.42
7 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
6 7 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00DF5D410000001F

>  <PUBCHEM_MMFF94_ENERGY>
54.6769

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18409165497876740400
11543360 7 13334750045676305800
11806522 49 18260827150189693964
12032990 46 18260546744659794564
12236239 1 18410013243518283729
124424 183 16558466375095594248
12507560 40 16558751174825124892
12670546 56 17346595266176489218
12892183 10 17060054805479944922
12916754 54 18261393386072853525
13214271 11 11887958765689547459
13288520 33 18410854343753221542
13581323 91 17489869353669215204
13583140 156 16558457592092858098
13675066 3 16486972852377080548
13690532 89 18260263062075259366
13760787 5 17385733465294586348
1420 369 18341618160961254823
14252887 29 17274824632437498478
14289901 80 17346874568142334680
14911166 2 17240481412070366572
14993402 34 18040150725403862646
15342816 4 18261114054569718838
15653759 3 17060338517675843529
16945 1 17458067066636749376
17862501 102 18343017796023155034
1813 80 18188504496798686508
18186145 218 17023451058442820325
19026448 4 17560799897065569640
19026448 5 18202007624901024240
193927 3 18339653312001802295
19422 9 18411706490950383012
19784866 240 18334579053202439143
200 152 18408600396656296305
20281475 54 18338241453752341918
20645477 70 17749668592625515652
20671657 53 18260547861483452869
221490 88 17678465387805092075
22646028 28 18409168839530004415
23402539 116 18114176390001157614
23402655 69 16878207689811434389
23503958 8 18273218577488996203
23559900 14 18270110339711264928
2748010 2 17097512031101494912
29717793 49 18337946896368655639
312423 11 18271542981840064529
3286 77 18272083924681624624
4028521 119 7853583404505116039
42 15 17846781801660209854
4990 188 18187081762974932246
5104073 3 18272650138841599816
633830 44 16371016148356318980
76465 3 18187636956729210842

>  <PUBCHEM_SHAPE_MULTIPOLES>
326.37
9.61
1.64
1.29
2.34
0.16
-0.19
5.16
0.21
-0.85
-0.04
-0.22
-0.18
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
668.968

>  <PUBCHEM_SHAPE_VOLUME>
186.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
