70635291
  -OEChem-05052420143D

 25 25  0     1  0  0  0  0  0999 V2000
    0.1318   -1.2957   -0.5478 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7639    0.2877   -0.0980 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   -0.6540    1.3456 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.7816   -0.3850 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -0.9900   -0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    0.6290   -1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    1.1817   -0.2526 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.5379   -0.0908   -0.7602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8725   -0.0791    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -0.4012    0.7026 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2567    1.1090    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -0.5693    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    2.3778   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.4648    1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122   -0.1884   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.0156   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   -1.4551    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    2.0234    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    2.3454   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    2.4861    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    3.2703   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7595    1.5168    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707    0.4045    2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    0.1243    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9372   -0.8352   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70635291

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
4
8
15
10
1
16
3
9
14
7
13
6
5
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
10 0.2
11 -0.05
12 1.02
13 0.37
15 0.66
18 0.15
2 -0.34
25 0.5
3 -0.34
4 -0.34
5 -0.65
6 -0.57
7 -0.84
8 0.6
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 cation
3 5 6 15 anion
5 1 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0435CF1B00000002

> <PUBCHEM_MMFF94_ENERGY>
24.7387

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341615893207687134
124424 183 17676483930249186835
12932764 1 17894641382559590515
13296908 3 18113905926903998898
13296909 8 17060056987075613217
13571099 22 18408882919151483022
13581323 91 16415480449901544671
14144814 61 18342181059095064890
14251717 144 18411699910939042870
14993402 34 18342179977106249822
15219456 202 17968659435857950653
15653759 3 17095532807165889225
16945 1 18409741650744161482
18186145 218 18411704291911082413
200 152 18131347527690848159
20201158 50 18260831488027684571
20279233 1 17385725819793766306
20645477 70 18335137635216383423
20671657 53 18408887304445006548
20715346 28 17531817977258575217
21501925 9 18343863337771403987
21639500 275 18269549597434376125
23388829 49 18201723924719654664
23402539 116 18272090431820575286
23526113 38 17748824077358697858
23557571 272 16517386606748370489
23559900 14 16370725929263861784
2748010 2 17978242869573688492
3248919 1 17988655107191777391
57812782 119 18114178657496106455
6049 1 17168439254208574257
7364860 26 18269555103856840488
74978 22 18336834172909676195
7615 1 17988374731800970153
77492 1 17775575251318660393
81228 2 17900260797695754448
81539 233 17970912391324014708

> <PUBCHEM_SHAPE_MULTIPOLES>
274
6.31
1.64
1.19
1.78
0.49
-0.36
-1.28
0.18
-1.19
0.23
0.79
0.13
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.8

> <PUBCHEM_SHAPE_VOLUME>
164.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$