12867949
 OpenBabel05082101313D

 42 44  0  0  1  0  0  0  0  0999 V2000
    0.7293    1.5217    0.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -0.2399   -0.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1304   -0.7532    0.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1327    0.3801    0.6053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2326    0.4622   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -0.5443    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570   -1.6873    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -2.0318    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578   -0.1787   -1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    0.3871    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -0.3793   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    0.7494    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973    0.3522   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    0.7276    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092    0.2589   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    0.9754    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -0.2025   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -0.8620    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    0.6999    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    1.5158   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -1.3952    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949   -2.3557   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -1.8380    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -2.8781    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -2.3356   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -1.2711   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    0.0803   -2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    1.0936    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -0.6022    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.2602   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.3378   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    0.6148    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    1.6509    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -0.3935   -0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948    1.2395   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5621    1.8004    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737    0.1941    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923    0.9493   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -0.5087   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770    0.5477    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    2.0427   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    2.1778   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12867949

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
30
35
14
10
29
13
27
21
19
18
34
7
23
32
33
6
2
11
24
31
15
3
25
9
16
28
17
22
12
26
8
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
4 0.28
42 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
5 2 3 4 7 8 rings
5 5 9 10 13 14 rings
5 6 11 12 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00C4596D0000001E

>  <PUBCHEM_MMFF94_ENERGY>
51.8109

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410566284597148333
10751810 167 15410899547945056515
10980938 120 18334851680272245923
11031198 65 18259984851136706098
11132069 177 17967533484390232483
11471102 20 18408881815339496242
11543360 7 16558743563568076440
11796584 16 14476964475813234165
12032990 46 10159702408153324248
12236239 1 17989205932953740497
12251169 10 13767930134755007466
12403259 118 16660638587532604453
12403814 3 17022615399308947983
12916748 109 18202849859355338529
13214271 11 16370724854947213287
13296908 3 13110954331924513731
13296909 8 12901536932525779439
13549 16 16559034873998828390
13571099 22 13326567458282509802
13583140 156 16226039033147590441
13675066 3 11314309425778973317
13705890 14 15482667983404804686
13760787 19 15697999639060049637
13760787 5 18335979775097176771
14289901 80 15719393936265926609
14911166 2 18413390947143278308
14943859 89 18187085074415667018
14993402 34 18341892995823183893
15219456 202 17095521747598799707
15309172 13 18335137583713647179
15375358 24 18059856216316249344
15375462 478 15719389529576681710
15775835 57 18113334232481539414
16945 1 18335417963051528722
17834072 14 9943527379856436939
1798214 20 13758358856012638092
18186145 218 18343580741771409672
19026448 4 15482660295350047979
19422 9 17632577106768866311
19784866 240 14907636545147329508
19784866 34 18408038520065046858
19862831 5 17917994966388597041
200 152 13398636034841788628
20279233 1 16660364745319160555
204376 136 18113900468048265907
20645477 56 18187363276991333996
20645477 70 18115298973587222963
20671657 53 13326857742464154122
20871999 31 18269557311285362742
21501925 9 9151172047692889802
22094290 60 16200150989164466401
22854114 59 17967533463031265169
231179 274 17894627041436877406
23227448 37 17533512363410727516
23402539 116 18273490170204790476
23402655 69 17775287136106362401
23557571 272 17986108736951540214
23559900 14 18341619248405125558
25 1 18411138030501140946
2748010 2 18122621927175487769
276578 36 18259703380776761834
3060560 45 18341886385868665094
3071541 37 18334857169356774026
3082319 5 16630526236744067152
31174 14 12035732058989756086
32948 21 15410620237747901401
4047638 21 18410576193297417240
42 15 12396297049689282181
458136 41 18335992952009862115
474 4 18199459034072842656
4990 188 17703792509132958318
5374978 207 15068342293859724925
633830 44 18273498957391386485
69090 78 17917990589901435494
7495541 125 16878237458024397985
77779 3 16630806616704713801
81539 233 17822007575482767827

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
8.68
1.4
1.2
2.1
0.55
-0.17
-3.18
-1.52
-0.32
0.2
-0.05
-0.04
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
674.142

>  <PUBCHEM_SHAPE_VOLUME>
186

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
