10157322
  -OEChem-12262200093D

 41 40  0     1  0  0  0  0  0999 V2000
    0.0896   -0.3044    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    3.4469   -0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -0.1847    1.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    2.2285   -1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.4550   -0.2964 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4801   -0.0048   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.1871    0.7725 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9651   -2.1661    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.6750   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -2.1155   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    1.6725    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -0.1735    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -0.0093   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    2.4540   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -0.5916    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -0.3826   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9695   -0.9266   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.4419   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666    0.4241    0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -0.3174    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304   -1.6132    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -2.2324    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163   -3.1806    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -2.7500   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -1.2056   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -1.2089   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -2.3856   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -1.4692   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -3.0562   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    1.8849    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.0656    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -0.5176   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    1.0597   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8176   -0.1182    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -1.6618    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7482    0.6862   -1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723   -0.8804   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -2.0008   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812   -0.4237    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7475   -0.7683   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    3.9506   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 41  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
10157322

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
33
32
30
17
8
35
22
15
43
3
27
40
28
41
45
47
36
26
42
31
14
19
18
4
20
1
24
44
12
13
39
11
6
38
16
2
37
9
34
29
21
25
23
46
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.5
11 0.06
12 0.66
13 0.06
14 0.66
2 -0.65
3 -0.57
4 -0.57
41 0.5
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
009AFD0A00000005

> <PUBCHEM_MMFF94_ENERGY>
42.3215

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18339921502887389477
12617007 42 18040435503511397189
13533116 47 18200030776630991787
13955234 65 18268429212565975425
14115302 16 17703788167427736015
14178000 15 18342455954493718745
14178000 29 18343588408198421135
14863182 85 16702028581868856535
15342816 4 18339365149940489862
15477762 27 18341893004397398159
15502722 9 18266179624602281965
15848700 24 18339921524119229990
16945 1 18266760123876795792
17041 50 18334007281496909645
17134986 127 17905049505562619412
17492 54 18266763409811315502
1813 80 18201450124849424454
18186145 218 17967525801389831937
18222031 100 18272651212288400742
19784866 240 17775012271553903071
20369508 70 18187917378916753203
20388580 30 18272938214861244879
20645477 70 18339358677709344839
20671657 53 18339357470633682675
20708731 107 18340769342084127285
20711985 344 17903087637853217744
20871999 31 18188214178252055125
21296965 67 18341047411151590264
21503847 285 18260546711107619513
221490 88 18265621064143010067
22289505 5 18334284367038357541
2255824 54 18339922713862250119
23402539 116 18266175032918609402
23419403 2 17897975050618596844
23526113 38 18040436568394014243
23557571 272 18267858390116763922
23559900 14 18339918312016657043
23598291 2 18201736028333062377
3060560 45 18343023328215664094
312423 11 18129956658429780729
5281201 14 18335413587308139853
54040823 5 18334856121421599298
6049 1 17605009163869386643
633830 44 18188195599088695639
7364860 26 18340487884250537873
7495541 125 18187086174191500051
81228 2 17977397035920865496

> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
8.34
2.89
1.25
14.04
2.31
-0.27
-5.91
2.14
-3.33
0.68
-0.32
-0.14
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.953

> <PUBCHEM_SHAPE_VOLUME>
198.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$