6010440
  -OEChem-05261300193D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.5673   -2.1057    0.4913 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    0.3827    0.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -0.3941   -0.8575 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0911    0.4553   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -0.9146    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371   -0.7829    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -1.3511    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -0.5228    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    1.5752   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    1.5836   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191   -0.9088    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.1078    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    1.4666   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    0.2302   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    0.3485   -1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -1.0667   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    0.8861    1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    1.0106    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256   -2.3999    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    1.4070   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    1.8910    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    2.4361   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    2.5667   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -1.8647    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    0.0114    2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    2.3458   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9654    0.1602   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    0.4146   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -0.6414   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -0.9199   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -2.1393   -1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    1.3958    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    1.6148   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
6010440

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.2
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.21
16 0.49
17 -0.15
18 -0.15
19 0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.21
32 0.15
33 0.15
4 0.1
5 0.2
6 0.1
7 -0.18
8 0.39
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 cation
5 1 2 4 5 6 rings
6 3 8 12 15 17 18 rings
6 4 6 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005BB64800000002

> <PUBCHEM_MMFF94_ENERGY>
73.1639

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.362

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409448046759156173
10646746 165 18410011018028716648
11132069 177 18334575733192530813
11543360 7 16773784909968316069
11640471 11 16879088492977556390
12173636 292 18263639585438855285
12236239 1 17240762908806802370
12390115 104 18270974427761456777
12403814 3 16950276308961741805
12670546 56 15791720893609888557
12730499 353 17846786225440043198
128620 24 18411982468273775453
12969540 114 18131337605952345893
13140716 1 18046070625426806603
13583140 156 15864362392794284001
14289901 80 14418140633881373559
14739800 52 17971749133048576080
14866123 147 11968671603360537584
15196674 1 18335417941940708635
15375358 24 18343301482897577519
16945 1 18334017215772264995
1813 80 16227161493593088906
18186145 218 18272376313080180379
19784866 240 14836136399077789412
19862831 5 14045740434762305434
200 152 15769781238578709666
20279233 1 18202285809732144106
20510252 161 18341895156445221137
20645477 56 18411420630806658491
20645477 70 17131841940990183486
20715895 44 17098596991638847669
23227448 37 18197493128545822645
23402539 116 18411974789294301886
23557571 272 18341902947125577038
23559900 14 18411706444022267150
2838139 119 18049165768245716276
3060560 45 16917067776648475860
3268164 11 18339069471801966919
3472631 163 18261113005980604820
350125 39 18045217142157361410
4028521 119 18342738503143057857
4340502 62 15864073144427661881
474 4 16299526057069184612
495365 180 17346306099277478314
4990 188 18131636655634603054
5104073 3 18261956228883955009
5281201 14 17632304436528022396
5939293 188 18336825415809710340
633830 44 17987234439627198701
7364860 26 18266172821438103410
77492 1 17167859807385872466
7808743 9 18191024702193666552
9709674 26 18342180002681102071

> <PUBCHEM_SHAPE_MULTIPOLES>
364.32
9.51
1.76
1.21
1.72
0.16
-0.3
-2.89
-0.16
1
0.03
-1.56
0.19
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.226

> <PUBCHEM_SHAPE_VOLUME>
203.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$