1894686
  -OEChem-05052407403D

 43 45  0     1  0  0  0  0  0999 V2000
   -1.3789    3.1555    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    0.0777    1.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -1.0722   -1.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647    1.5612   -1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    0.9842    0.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1067    0.4178    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3798   -1.3513    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -0.0983    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2505   -1.6577   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.7904   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    0.9382    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    1.9051   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -2.2229    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -2.8350   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.4171    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -3.3933   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -3.6972   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9926   -0.5111    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    0.8625   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -0.5658   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581   -1.0054    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.3681   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    4.1422   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -1.0952   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    5.4662   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    1.5575    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    1.8185    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -2.0036    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -3.1030   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2983   -4.0666   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -4.6090   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -0.8614    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5667    1.5912   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258   -1.7316    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    0.7197   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405    3.8342   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    4.2420   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -1.1148   -1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -0.4684    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870   -2.1223   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    6.2452   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651    5.7785    0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    5.3769   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1894686

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
8
3
5
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.43
10 0.47
11 -0.18
12 0.66
13 -0.15
14 -0.15
15 0.03
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.14
21 -0.15
22 -0.15
23 0.28
24 0.14
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 0.26
6 -0.12
7 0.09
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion
6 15 18 19 20 21 22 rings
6 5 6 7 8 9 10 rings
6 7 9 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
001CE91E00000001

> <PUBCHEM_MMFF94_ENERGY>
71.4612

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.544

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18122062010086448508
11045515 52 18115862087033783725
11578080 2 18046882021452251541
11763715 3 18188786070506696054
12403259 226 18271522100099104392
12403814 3 18409459084835234457
12553582 1 18265326398999941258
12633257 1 17774739648067037627
12643181 29 17980482266351102574
12714826 92 18272087214626346234
12788726 201 18187916253650801859
13004483 165 18338789134785893499
13009979 54 17842013357507486115
13140716 1 18059012899123650872
13540713 5 17409102726472589859
13583140 156 17916565606364170634
13690498 29 18340217353689144622
14251751 93 18335141951822078642
14508225 48 18268417104926521933
15042514 8 18412267250528544603
15163728 17 17761493591101225252
15230672 131 17905054647599049526
15439362 3 17042040166410843364
15664445 248 17762338411315918132
16752209 62 18339624698977253018
1813 80 18122337153864691383
20775438 99 17550055611094139421
21033648 29 18056180394431916888
22907989 373 18335134280493686221
23366157 5 17544470212251932823
23559900 14 17987511683802647290
23598288 3 18260561025452635549
3091708 16 9708337491862580785
397830 11 17987781005098336866
4107672 100 18193856864338421246
4409770 3 18338232644173414225
508706 21 18270967821663782574
57527358 35 15360487898291393429
6786 2 17832417597134849157
7164475 11 18337389443957366700
90316 7 18410293644309915921
9981440 41 17905880388487137193

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
8.71
5.19
1.32
14.73
6.94
0.25
-5.88
0.1
-6.97
-2.55
-0.27
-0.1
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1074.883

> <PUBCHEM_SHAPE_VOLUME>
265.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$