969472
  -OEChem-04182423553D

 44 47  0     1  0  0  0  0  0999 V2000
   -6.1906   -2.9773   -0.1657 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -0.5864    0.6290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031   -0.3115    2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    2.2608   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -1.4186    0.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167   -2.1170   -1.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    0.7158    0.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    2.2055    1.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    3.6541   -0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7384    0.0721   -0.9110 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -1.9219   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -1.7993    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -1.6220   -1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -1.4977    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    0.5784    0.9511 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4240   -0.7357    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7548   -1.8565   -1.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    1.8067    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    2.5153   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    1.8497   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -0.1611   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -1.2384    0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    3.3591    0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    4.0647   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -2.1216    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -0.8078   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -1.9093   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.4882   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091   -3.0039   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -2.8735    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -1.2813    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -2.1059   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -0.5397   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -0.4104    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -1.8887    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    0.5686    1.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148   -2.3538   -2.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6758   -2.2637   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028   -0.7858   -2.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -1.4296    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    3.7067    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    4.9856   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382   -2.9694    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -0.5871   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 18  2  0  0  0  0
  8 23  1  0  0  0  0
  9 19  2  0  0  0  0
  9 24  1  0  0  0  0
 10 21  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
969472

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
16
19
3
8
10
9
17
12
2
5
14
4
13
7
15
11
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.62
11 0.3
12 0.3
13 0.27
14 0.27
15 0.72
16 0.78
17 0.27
18 0.17
19 0.4
2 -0.43
20 0.54
21 0.43
22 -0.15
23 0.16
24 0.16
25 -0.15
26 0.16
27 0.18
3 -0.57
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.66
6 -0.81
7 -0.48
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 6 cation
1 8 acceptor
1 9 acceptor
5 7 15 18 19 20 rings
6 10 21 22 25 26 27 rings
6 5 6 11 12 13 14 rings
6 8 9 18 19 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
000ECB0000000001

> <PUBCHEM_MMFF94_ENERGY>
76.2152

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.798

> <PUBCHEM_SHAPE_FINGERPRINT>
11477941 20 18195551228852011612
11488393 25 18193286405964254656
11578080 2 16156758745193750925
11640471 11 16883022283778624512
12422481 6 17981572126527059696
12553582 1 18334858264800060939
12788726 201 17972882462303764001
13009979 54 18060149738634066985
133893 2 18121526757960439593
13533116 47 18056479676680497083
13757389 114 17981905042116758985
14251740 57 18198339757501539651
14251757 5 18190744124717291581
14251764 30 18202290177677617398
14739800 52 11386628750940515023
14790565 3 17545596751756656936
15324884 4 17985799615206645624
15475509 8 18198341746155462621
17357779 13 18200297841132607383
17492 54 18190478236408961276
1813 80 18342742909537170234
19319366 153 17099181906044048849
20028762 73 17113540874820158967
20645477 70 18192139619942616139
20693207 138 18041265652297174159
21344244 246 18195538201847060460
22182313 1 18266433516988223264
2260408 40 18130793411920718067
23557571 272 18126564518749615442
23559900 14 18337661010418170929
255183 451 18339928237812945295
4017518 198 17693668421810710092
4280585 95 18408877430436739858
46194498 28 18264201594705053543
469060 322 18269855128707710090
59755656 215 18045780345334693365
621550 5 17917712349420084514
6669772 16 17908711970742864156
6823239 73 18335409197376718803
9709674 26 18044083778114472683

> <PUBCHEM_SHAPE_MULTIPOLES>
510.02
10.84
4.61
1.62
5.36
4.56
-0.04
-14.64
3.68
-2.07
0.92
-1.43
-0.33
1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1101.957

> <PUBCHEM_SHAPE_VOLUME>
280.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$