80715
 OpenBabel05082101303D

 38 39  0  0  0  0  0  0  0  0999 V2000
   -1.1300   -0.7546   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -0.3243    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -0.0100   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2682   -2.2974   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -0.3927   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -1.0208    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.7536    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.3612   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -0.2090    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7783   -0.0792    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    2.0357    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.3605    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    1.3155    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671    0.1225   -1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    0.2005    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    0.8887   -1.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    0.9670    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    1.3111   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    0.7593    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.4986    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -2.6864    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -2.6188   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -2.8221   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    0.6525   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905   -1.0202   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -0.5410   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235   -1.8339    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.9423   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899   -0.6390    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532    3.1215    0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539   -3.0349    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -2.8358    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357    1.8406    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728   -0.2040   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -0.0604    2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2809    1.1545   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    1.2960    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889    1.9074   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 28  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80715

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
27
25
20
21
23
26
29
1
14
18
15
16
12
9
11
3
6
24
13
30
5
17
10
8
4
28
19
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 0.14
10 -0.15
11 -0.15
12 -0.3
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 0.14
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
6 -0.17
7 -0.15
8 -0.15
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
3 1 4 5 hydrophobe
6 3 7 8 10 11 13 rings
6 9 14 15 16 17 18 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>
1

>  <PUBCHEM_CONFORMER_ID>
00013B4B0000001B

>  <PUBCHEM_MMFF94_ENERGY>
80.1256

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409445929746104355
10465860 228 18261952947413103378
10465860 250 12324242776093552103
10498660 4 18272369737406661721
10670039 82 18335431119090803548
11046707 91 9151176458444746809
11132069 177 17821728317014760079
11552529 35 16951419899427628602
12173636 292 18413101771169263719
12236239 1 17967531293793212296
12363563 72 8358254877740355506
12390115 104 18059027090244593273
12403259 118 17894904114278344733
12403814 3 17385997395219025863
12596602 18 17312826000139567265
12633257 1 16008751337927776384
12788726 201 17392217499949195658
12892183 10 17967819293447803131
12916748 109 18342742926906722705
12969540 114 17346590868298958629
13544653 18 13479135704822173895
14123255 52 18413668010972317578
1420 369 7853569119354231633
14251764 18 18186514411576610586
14289901 80 18260269603637466739
14341114 328 17603588538342078233
14787075 74 18041283278832407571
15209294 21 18334573551011534359
15239154 128 18411983537794634553
15342168 16 17749679583552288956
15880784 105 15285361742808231545
1741750 31 18341892991349083058
17980427 23 18113061532835262677
1798214 20 11384114133139373084
1798214 55 18412261722763073392
18186145 218 13829836999022755723
18222031 100 8646775508377939218
18785283 64 18262516971103678074
193927 3 8430310285724650625
19862831 5 13110962019968578359
200 152 11383835969471437500
20369508 70 11239993439126440290
20374829 77 8718827578919288065
20626108 58 8790305695695462969
20645477 56 18273215330525167248
20645477 70 15984835839247862820
20871999 31 16844998134494020951
21250096 35 9799693683894683548
21652331 79 18409729543342559121
21756936 100 18341323505056589906
21864079 5 18262805206347973340
22646028 1 10663820775637776768
22646028 28 9871750195727524808
22854114 59 17458344134665505117
231179 274 17988923370827928184
23227448 37 18128251379470724948
23253445 4 14634877478107816260
23557571 272 17845937462560988494
23559900 14 17910110214394076887
26918003 58 12612748029719684405
2916195 48 18129935806089641920
3472631 163 18340769342269146708
350125 39 18192150400152383862
351380 3 10592044665261783965
4028521 119 17918276458677273160
4340502 62 17240205417814934635
463206 1 11743845737656019700
474 4 17822296803101872020
4921388 177 15912752994923329861
4990 188 17203611484134476366
5104073 3 18190467069604508705
59755656 520 18261108608535590318
633830 44 17986672576295157311
6442390 28 18410016558711205946
76465 3 10665526148854576033
7808743 9 18338797943901136464
8863177 126 11670907521199246925
8988823 20 13912614895681955519
9882013 296 17675925387111643789

>  <PUBCHEM_SHAPE_MULTIPOLES>
370.43
10.37
1.98
1.2
0.11
0.57
-0.28
-5.99
1.21
0.67
0.11
-1.01
-0.04
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
787.279

>  <PUBCHEM_SHAPE_VOLUME>
200.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
