10333222
  -OEChem-04192418563D

 36 37  0     1  0  0  0  0  0999 V2000
   -5.4615    0.3931    0.3136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -2.2337   -0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -2.3299    1.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    1.2986    0.3548 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5081    0.5082   -0.4963 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2853   -0.2558    0.5957 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0221    1.9552   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -0.1129    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    2.0004   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    0.4786   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   -1.7185    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    1.4109    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -0.5903   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    1.5214    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -0.6170   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    1.4948    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    0.4256    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -3.6286   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    0.0524   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    0.1288    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    2.5307    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497    2.4784   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064   -0.6125    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -0.6250   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    1.5670   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    3.0524   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666    2.4626    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0340    0.9567   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    0.9269    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -1.4031   -1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.3628    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -1.4548   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858    2.3106    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -3.8271   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -4.2171   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -3.9084   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10333222

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
4
14
9
16
5
12
13
8
15
3
1
2
10
7
17
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.14
11 0.66
12 0.27
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
18 0.28
2 -0.43
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.81
5 0.14
6 0.06
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 cation
6 10 13 14 15 16 17 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
009DAC2600000006

> <PUBCHEM_MMFF94_ENERGY>
42.4838

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18261394382315174024
10616163 171 18339080509868274471
10922049 32 18411703214138041590
10980938 120 18409732815980940653
11578080 2 17170671073485915108
12236239 1 18342455963067614485
12346645 44 18412822495110046896
12346645 6 18409729543104851133
12553582 1 17544193775240790123
12592029 89 18113614594813891968
12788726 201 17472139948110473678
13140716 1 18191587660468016761
13380535 76 18334860549337332267
13836976 161 18261394489663132061
14223421 5 18265614282252142317
14863182 85 18336559256163455911
15279307 12 18272649056525768871
15309172 13 18187641448742775876
15375358 24 17749107786256517921
15490181 8 18262813972106848316
15536298 74 18271528606599894428
15775835 57 18272370892657769249
15906896 17 17975135658319872026
16945 1 18411698746939524253
18186145 218 18409163350683541884
201361 129 18272373022898043264
20157964 124 18335694985276398949
204376 136 18114746043997926064
20559304 39 18340770347380904529
20600515 1 17112668420869611216
20645477 70 18336821992941587599
21054139 6 18199455740223031175
21524375 3 18335418023555643168
23402539 116 18201150078840528460
23419403 2 17686391617027822882
23559900 14 18054504704203201959
3060560 45 18408887343305375900
33824 294 18261110751386160947
34934 24 18343861117816897373
4340502 62 18114188553633402795
465052 167 17530968003114814992
474 4 18334297595120968809
474229 33 18337391672544402115
59755656 215 18340773649952175884
6138700 20 18267309734268691118
7364860 26 18270120106382246502
81228 2 17325192430602046920
81539 233 18335420157874736741
8272917 22 18336831905530992733
9709674 26 18335145250573200923
9999458 23 15864071009523180792

> <PUBCHEM_SHAPE_MULTIPOLES>
355.58
7.66
2.97
0.97
5.34
2.88
0.07
-3.98
0.87
-2.28
-0.42
-0.1
0.29
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.945

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$