11957166
  -OEChem-04262401293D

 26 27  0     0  0  0  0  0  0999 V2000
   -3.6651    0.3275   -0.0909 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -2.2845    0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    3.2334    0.3380 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3166   -0.2674   -0.1032 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7206   -1.4516   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.2415   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -0.2273   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -1.2951    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    0.7989   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -1.2817    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    0.7592   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332   -0.2811   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712    0.4761    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421    0.9042    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -1.3463   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    2.1770    0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128   -1.2542   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.2653   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -2.1150    0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    1.6219   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -2.0718    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    1.5032   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    1.5195    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    0.4658    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -0.0200    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    2.3382    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  2   3  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
11957166

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.24
10 0.21
11 0.21
12 0.83
14 0.12
15 0.92
16 -0.3
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
3 -0.85
4 -0.12
5 -0.66
6 -0.14
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 5 donor
5 1 5 12 14 15 rings
6 4 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00B673AE00000001

> <PUBCHEM_MMFF94_ENERGY>
48.3753

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10646746 165 18343301432028064896
11132069 177 18334295340584567108
11806522 49 18334011739604508006
12173636 292 18340484452624097975
13140716 1 18046634678786071602
13296909 8 18411136918020312788
13760787 5 16587747530054222174
14144814 61 18335422305358364954
14178342 30 18335134237955073194
15375462 478 18410855481640006454
15442244 35 18119528734942682714
15536298 74 18338798906095214502
16945 1 18410586079874354343
1741750 31 18127412254524968185
17802600 8 18412260657690448192
17862501 102 18187640323756509690
18522853 276 18408322194138788044
19026448 4 17918277520093169534
19050596 39 18334582359984203184
200 152 18334288812192371567
20510252 161 18272373048699320283
20645477 56 18269281166188953761
21267235 1 18335149725491552567
22182937 141 18059300837868653161
2297311 6 18271259286618073430
2306618 200 17967522455130572701
23402539 116 18411412942741482303
23557571 272 18059582347357705516
23559900 14 18057321683359151862
26918003 58 17749112227131486771
3312278 4 18334858329272036123
3545911 37 18409168770715647126
4214541 1 18339080385234614388
5104073 3 18339079285765354394
573450 72 18261664888235522082
58051976 378 18413107242809814790
6992083 37 18041852696500395389
7832392 63 18265056821293188668
9709674 26 18271812254840905486

> <PUBCHEM_SHAPE_MULTIPOLES>
311.42
8.56
2.27
0.77
6.29
1.07
-0.01
-0.63
0.86
-2.93
0.32
0.44
0.1
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.265

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$