610479
  -OEChem-04232414173D

 30 31  0     0  0  0  0  0  0999 V2000
    5.0545   -0.9425    0.8024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589   -2.3074   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.2702   -1.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -0.3479    0.1604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.0722   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.5862    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    0.3446    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701   -0.2913   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    1.1668   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -0.1536    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708    1.6817    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -1.7582    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    1.5996   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    0.9393   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    0.4101    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    2.3831    0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747    1.7473    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.6873   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -1.3519    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421    1.6865   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3553    2.1975    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -1.8619    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -1.6628    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.6815    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    2.4469   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    1.2884   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244   -0.0519   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    3.4227    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    2.2944    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6725   -3.2461   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
610479

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
10
6
1
7
9
5
12
4
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.18
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 0.4
2 -0.65
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.6
5 0.1
6 -0.14
7 0.1
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 18 anion
6 5 6 9 10 13 14 rings
6 7 8 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000950AF00000002

> <PUBCHEM_MMFF94_ENERGY>
71.8352

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335417976047239474
10616163 171 18412827984036468943
11578080 2 18046312405899718140
12173636 292 18271805658140546581
12236239 1 18333732403178495969
12251169 10 18335702680871167440
12403814 3 18113903737025001133
12500047 106 18201430325086989328
12553582 1 18055066829507695535
13167823 11 18408604777502014562
13538477 17 18411698789868195493
13583140 156 17203312404756849386
13760787 5 17167867448522874310
13965767 371 17618802253345630128
14178342 30 18338223874187695834
15279307 12 18408888399514090931
15375358 24 16486970674522823280
15375462 189 18336834207459338331
15442244 35 18335420106683321002
15669948 3 18343018904420142551
16752209 62 18201428199521607911
17492 89 18410298033835856574
1813 80 17387140767506827662
18186145 218 16443062824524018704
19050596 39 18408323285086887672
19422 9 18335140916455268510
19433438 48 18260820463315900464
200 152 18334289911492820719
20279233 1 16559031579927698148
20600515 1 17846786161242653952
20645476 183 18335983086817564399
21267235 1 18335711528371974002
21634736 98 18194406816881936812
2255824 54 17894920637518231036
23402539 116 18201991106651950429
23557571 272 17703795786536247400
23559900 14 17917438566961909372
23598288 3 18411420648319148983
23598291 2 18261114071248220278
2838139 119 17314497142366946901
312423 11 18187939412119814102
34934 24 18188205399265263240
474 4 17749961067235465684
5104073 3 18408886256652400112
573450 72 18410851053760748160
58051976 100 18408325466777195815
603831 33 18337951328094416182
633830 44 16587746425767832388
67856867 119 18336542841463640644
6992083 37 18261680263802086989
7097593 13 18190735332697840018
7615 1 18334012817525280796
77492 1 18333733524265167492
7832392 63 18336267851528467588
90525 40 18341334418225792775
9709674 26 18131074783649680927

> <PUBCHEM_SHAPE_MULTIPOLES>
355.58
8.59
2.42
1.06
3.86
0.46
0.04
0.4
-0.82
-1.85
0.13
0.48
0
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.994

> <PUBCHEM_SHAPE_VOLUME>
197.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$